Imidazopyrimidines

Organic heterocyclic compounds that contain an imidazole ring fused to a pyrimidine ring. Imidazole is five-membered ring with three carbon atoms and two nitrogen atoms; pyrimidine is a six-membered ring with four carbon atoms and two nitrogen atoms.

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Xanthine, 98%

CAS: 69-89-6 Molecular Formula: C₅H₄N₄O₂ Molecular Weight (g/mol): 152.11 MDL Number: MFCD00078453 InChI Key: LRFVTYWOQMYALW-UHFFFAOYSA-N Synonym: xanthine,2,6-dihydroxypurine,xanthin,2,6-dioxopurine,pseudoxanthine,1h-purine-2,6 3h,7h-dione,isoxanthine,xanthic oxide,1h-purine-2,6-diol,9h-purine-2,6-diol PubChem CID: 1188 ChEBI: CHEBI:17712 IUPAC Name: 3,7-dihydropurine-2,6-dione SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2

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Specifications

PubChem CID	1188
CAS	69-89-6
Molecular Weight (g/mol)	152.11
ChEBI	CHEBI:17712
MDL Number	MFCD00078453
SMILES	C1=NC2=C(N1)C(=O)NC(=O)N2
Synonym	xanthine,2,6-dihydroxypurine,xanthin,2,6-dioxopurine,pseudoxanthine,1h-purine-2,6 3h,7h-dione,isoxanthine,xanthic oxide,1h-purine-2,6-diol,9h-purine-2,6-diol
IUPAC Name	3,7-dihydropurine-2,6-dione
InChI Key	LRFVTYWOQMYALW-UHFFFAOYSA-N
Molecular Formula	C₅H₄N₄O₂

Caffeine, 1mg/ml in methanol

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Caffeine monohydrate, MP Biomedicals™

CAS: 58-08-2 Molecular Formula: C8H10N4O2 Molecular Weight (g/mol): 194.19 MDL Number: MFCD00005758 InChI Key: RYYVLZVUVIJVGH-UHFFFAOYSA-N Synonym: caffeine,1,3,7-trimethylxanthine,guaranine,thein,cafeina,methyltheobromine,koffein,mateina,theine,alert-pep PubChem CID: 2519 ChEBI: CHEBI:27732 IUPAC Name: 1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione SMILES: CN1C=NC2=C1C(=O)N(C)C(=O)N2C

Pricing and Availability
Specifications

PubChem CID	2519
CAS	58-08-2
Molecular Weight (g/mol)	194.19
ChEBI	CHEBI:27732
MDL Number	MFCD00005758
SMILES	CN1C=NC2=C1C(=O)N(C)C(=O)N2C
Synonym	caffeine,1,3,7-trimethylxanthine,guaranine,thein,cafeina,methyltheobromine,koffein,mateina,theine,alert-pep
IUPAC Name	1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
InChI Key	RYYVLZVUVIJVGH-UHFFFAOYSA-N
Molecular Formula	C8H10N4O2

PubChem CID	2519
CAS	58-08-2
Molecular Weight (g/mol)	194.19
ChEBI	CHEBI:27732
MDL Number	MFCD00005758
SMILES	CN1C=NC2=C1C(=O)N(C)C(=O)N2C
Synonym	caffeine,1,3,7-trimethylxanthine,guaranine,thein,cafeina,methyltheobromine,koffein,mateina,theine,alert-pep
IUPAC Name	1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
InChI Key	RYYVLZVUVIJVGH-UHFFFAOYSA-N
Molecular Formula	C8H10N4O2

Theobromine, 99%

CAS: 83-67-0 Molecular Formula: C₇H₈N₄O₂ Molecular Weight (g/mol): 180.17 MDL Number: MFCD00022830 InChI Key: YAPQBXQYLJRXSA-UHFFFAOYSA-N Synonym: theobromine,3,7-dimethylxanthine,diurobromine,teobromin,theosalvose,theostene,santheose,thesodate,thesal,theobromin PubChem CID: 5429 ChEBI: CHEBI:28946 IUPAC Name: 3,7-dimethylpurine-2,6-dione SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C

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Specifications

PubChem CID	5429
CAS	83-67-0
Molecular Weight (g/mol)	180.17
ChEBI	CHEBI:28946
MDL Number	MFCD00022830
SMILES	CN1C=NC2=C1C(=O)NC(=O)N2C
Synonym	theobromine,3,7-dimethylxanthine,diurobromine,teobromin,theosalvose,theostene,santheose,thesodate,thesal,theobromin
IUPAC Name	3,7-dimethylpurine-2,6-dione
InChI Key	YAPQBXQYLJRXSA-UHFFFAOYSA-N
Molecular Formula	C₇H₈N₄O₂

Theophylline, 99+%, anhydrous

CAS: 58-55-9 Molecular Formula: C₇H₈N₄O₂ Molecular Weight (g/mol): 180.17 MDL Number: MFCD00079619 InChI Key: ZFXYFBGIUFBOJW-UHFFFAOYSA-N Synonym: theophylline,1,3-dimethylxanthine,elixophyllin,theophyllin,theolair,nuelin,theophylline anhydrous,respbid,theocin,theo-dur PubChem CID: 2153 ChEBI: CHEBI:28177 IUPAC Name: 1,3-dimethyl-7H-purine-2,6-dione SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2

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Specifications

PubChem CID	2153
CAS	58-55-9
Molecular Weight (g/mol)	180.17
ChEBI	CHEBI:28177
MDL Number	MFCD00079619
SMILES	CN1C2=C(C(=O)N(C1=O)C)NC=N2
Synonym	theophylline,1,3-dimethylxanthine,elixophyllin,theophyllin,theolair,nuelin,theophylline anhydrous,respbid,theocin,theo-dur
IUPAC Name	1,3-dimethyl-7H-purine-2,6-dione
InChI Key	ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Molecular Formula	C₇H₈N₄O₂

Thermo Scientific Chemicals Adenine, 99%

CAS: 73-24-5 Molecular Formula: C5H5N5 Molecular Weight (g/mol): 135.13 MDL Number: MFCD00041790 InChI Key: GFFGJBXGBJISGV-UHFFFAOYSA-N Synonym: adenine,1h-purin-6-amine,6-aminopurine,9h-purin-6-amine,vitamin b4,adenin,adeninimine,leuco-4,6-amino-1h-purine,6-amino-3h-purine PubChem CID: 190 ChEBI: CHEBI:16708 IUPAC Name: 7H-purin-6-amine SMILES: NC1=C2NC=NC2=NC=N1

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Specifications

PubChem CID	190
CAS	73-24-5
Molecular Weight (g/mol)	135.13
ChEBI	CHEBI:16708
MDL Number	MFCD00041790
SMILES	NC1=C2NC=NC2=NC=N1
Synonym	adenine,1h-purin-6-amine,6-aminopurine,9h-purin-6-amine,vitamin b4,adenin,adeninimine,leuco-4,6-amino-1h-purine,6-amino-3h-purine
IUPAC Name	7H-purin-6-amine
InChI Key	GFFGJBXGBJISGV-UHFFFAOYSA-N
Molecular Formula	C5H5N5

8-Bromo-3-methyl-7-(2-butynyl)-xanthine, TRC

CAS: 666816-98-4 Molecular Formula: C10 H9 Br N4 O2 Molecular Weight (g/mol): 297.108 Synonym: Linagliptin Related Compound A, 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1H-purine-2,6(3H,7H)-dione IUPAC Name: 8-bromo-7-but-2-ynyl-3-methylpurine-2,6-dione SMILES: CC#CCn1c(Br)nc2N(C)C(=O)NC(=O)c12

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Specifications

CAS	666816-98-4
Molecular Weight (g/mol)	297.108
SMILES	CC#CCn1c(Br)nc2N(C)C(=O)NC(=O)c12
Synonym	Linagliptin Related Compound A, 8-bromo-7-(but-2-yn-1-yl)-3-methyl-1H-purine-2,6(3H,7H)-dione
IUPAC Name	8-bromo-7-but-2-ynyl-3-methylpurine-2,6-dione
Molecular Formula	C10 H9 Br N4 O2

2,6-Diaminopurine, 98%

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7-(2,3-Dihydroxypropyl)theophylline, 99%

CAS: 479-18-5 Molecular Formula: C₁₀H₁₄N₄O₄ Molecular Weight (g/mol): 254.24 MDL Number: MFCD00005759 InChI Key: KSCFJBIXMNOVSH-UHFFFAOYSA-N Synonym: dyphylline,diprophylline,diphylline,7-2,3-dihydroxypropyl theophylline,diprophyllin,glyphylline,neothylline,lufyllin,aristophyllin,diprofilline PubChem CID: 3182 ChEBI: CHEBI:4728 IUPAC Name: 7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O

Pricing and Availability
Specifications

PubChem CID	3182
CAS	479-18-5
Molecular Weight (g/mol)	254.24
ChEBI	CHEBI:4728
MDL Number	MFCD00005759
SMILES	CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O
Synonym	dyphylline,diprophylline,diphylline,7-2,3-dihydroxypropyl theophylline,diprophyllin,glyphylline,neothylline,lufyllin,aristophyllin,diprofilline
IUPAC Name	7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
InChI Key	KSCFJBIXMNOVSH-UHFFFAOYSA-N
Molecular Formula	C₁₀H₁₄N₄O₄

Acyclovir Acetate, TRC

CAS: 102728-64-3 Molecular Formula: C10 H13 N5 O4 Molecular Weight (g/mol): 267.24 Synonym: 2-[(2-Amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl Acetate,Valaciclovir Hydrochloride Anhydrous Imp. I (EP),Aciclovir Imp. A (EP),Aciclovir Acetate,Acyclovir Acetate IUPAC Name: 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate SMILES: CC(=O)OCCOCn1cnc2C(=O)NC(=Nc12)N

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Specifications

CAS	102728-64-3
Molecular Weight (g/mol)	267.24
SMILES	CC(=O)OCCOCn1cnc2C(=O)NC(=Nc12)N
Synonym	2-[(2-Amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl Acetate,Valaciclovir Hydrochloride Anhydrous Imp. I (EP),Aciclovir Imp. A (EP),Aciclovir Acetate,Acyclovir Acetate
IUPAC Name	2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate
Molecular Formula	C10 H13 N5 O4

5-Deazariboflavin, TRC

CAS: 19342-73-5 Molecular Formula: C18 H21 N3 O6 Molecular Weight (g/mol): 375.38 Synonym: D-Ribitol, 1-deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10(2H)-yl)-,Pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione, 7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)- (8CI),1-Deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol,Pyrimido[4,5-b]quinoline, D-ribitol deriv.,5-Deazariboflavin,5-Deazariboflavine,NCI 0112202,NSC 112202 IUPAC Name: 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pyrimido[4,5-b]quinoline-2,4-dione SMILES: Cc1cc2C=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C

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Specifications

CAS	19342-73-5
Molecular Weight (g/mol)	375.38
SMILES	Cc1cc2C=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
Synonym	D-Ribitol, 1-deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10(2H)-yl)-,Pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione, 7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)- (8CI),1-Deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol,Pyrimido[4,5-b]quinoline, D-ribitol deriv.,5-Deazariboflavin,5-Deazariboflavine,NCI 0112202,NSC 112202
IUPAC Name	7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pyrimido[4,5-b]quinoline-2,4-dione
Molecular Formula	C18 H21 N3 O6

1-(3-Hydroxypropyl)theobromine, TRC

CAS: 59413-14-8 Molecular Formula: C10 H14 N4 O3 Molecular Weight (g/mol): 238.243 Synonym: 3,7-Dihydro-1-(3-hydroxypropyl)-3,7-dimethyl-1H-purine-2,6-dione; IUPAC Name: 1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione SMILES: CN1C(=O)N(CCCO)C(=O)c2c1ncn2C

Pricing and Availability
Specifications

CAS	59413-14-8
Molecular Weight (g/mol)	238.243
SMILES	CN1C(=O)N(CCCO)C(=O)c2c1ncn2C
Synonym	3,7-Dihydro-1-(3-hydroxypropyl)-3,7-dimethyl-1H-purine-2,6-dione;
IUPAC Name	1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione
Molecular Formula	C10 H14 N4 O3

Furafylline, TRC

CAS: 80288-49-9 Molecular Formula: C12 H12 N4 O3 Molecular Weight (g/mol): 260.25 Synonym: 3-(2-furanylmethyl)-3,9-dihydro-1,8-dimethyl-1H-purine-2,6-dione IUPAC Name: 3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione SMILES: CN1C(=O)N(Cc2occc2)c3nc(C)[nH]c3C1=O

Pricing and Availability
Specifications

CAS	80288-49-9
Molecular Weight (g/mol)	260.25
SMILES	CN1C(=O)N(Cc2occc2)c3nc(C)[nH]c3C1=O
Synonym	3-(2-furanylmethyl)-3,9-dihydro-1,8-dimethyl-1H-purine-2,6-dione
IUPAC Name	3-(furan-2-ylmethyl)-1,8-dimethyl-7H-purine-2,6-dione
Molecular Formula	C12 H12 N4 O3

8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione, TRC

CAS: 853029-57-9 Molecular Formula: C20 H17 Br N6 O2 Molecular Weight (g/mol): 453.29 Synonym: 8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione,1H-Purine-2,6-dione, 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]- (9CI),8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione,1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine IUPAC Name: 8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione SMILES: CC#CCn1c(Br)nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n3)C(=O)c12

Pricing and Availability
Specifications

CAS	853029-57-9
Molecular Weight (g/mol)	453.29
SMILES	CC#CCn1c(Br)nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n3)C(=O)c12
Synonym	8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione,1H-Purine-2,6-dione, 8-bromo-7-(2-butynyl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]- (9CI),8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-1H-purine-2,6-dione,1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine
IUPAC Name	8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
Molecular Formula	C20 H17 Br N6 O2

Imidazopyrimidines

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