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76664-26-1 | 3-Buten-2-one, 4-(1H-purin-6-ylthio)-, (3Z)-
CAS No: 76664-26-1 Catalog No: AG005J4Y MDL No:
Product Description
Catalog Number:
AG005J4Y
Chemical Name:
3-Buten-2-one, 4-(1H-purin-6-ylthio)-, (3Z)-
CAS Number:
76664-26-1
Molecular Formula:
C9H8N4OS
Molecular Weight:
220.2510
IUPAC Name:
4-(7H-purin-6-ylsulfanyl)but-3-en-2-one
InChI:
InChI=1S/C9H8N4OS/c1-6(14)2-3-15-9-7-8(11-4-10-7)12-5-13-9/h2-5H,1H3,(H,10,11,12,13)
InChI Key:
UTZQOKLQPPYAKV-UHFFFAOYSA-N
SMILES:
CC(=O)/C=C\Sc1[nH]cnc2c1ncn2
Properties
Complexity:
271
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.042g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
220.25g/mol
Monoisotopic Mass:
220.042g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
96.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0.9
Literature
| Title | Journal |
|---|---|
| Importance of a hypervariable active-site residue in human Mu class glutathione transferases catalyzing the bioactivation of chemotherapeutic thiopurine prodrugs. | Biochimica et biophysica acta 20070801 |
| Cytotoxicity of the novel glutathione-activated thiopurine prodrugs cis-AVTP [cis-6-(2-acetylvinylthio)purine] and trans-AVTG [trans-6-(2-acetylvinylthio)guanine] results from the National Cancer Institute's anticancer drug screen. | Drug metabolism and disposition: the biological fate of chemicals 20040301 |
| Distinct tissue distribution of metabolites of the novel glutathione-activated thiopurine prodrugs cis-6-(2-acetylvinylthio)purine and trans-6-(2-acetylvinylthio)guanine and 6-thioguanine in the mouse. | Drug metabolism and disposition: the biological fate of chemicals 20030601 |
| The glutathione-activated thiopurine prodrugs trans-6-(2-acetylvinylthio)guanine and cis-6-(2-acetylvinylthio)purine cause less in vivo toxicity than 6-thioguanine after single- and multiple-dose regimens. | Molecular cancer therapeutics 20021101 |
| Novel glutathione-dependent thiopurine prodrugs: evidence for enhanced cytotoxicity in tumor cells and for decreased bone marrow toxicity in mice. | The Journal of pharmacology and experimental therapeutics 20020401 |
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