BA0N835VZI

1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)-2-sulfanylidene-7H-purin-6-one

Also Known As: NCIStruc1_001493|NCIStruc2_001080|Theophylline, 8-((2-pyridylmethyl)thio)-2-thio-|KST-1B7122|2-Thio-8-cyclohexylthiotheophylline|8-((2-Pyridylmethyl)thio)-2-thiotheophylline|8-[(2-Pyridylmethyl)thio]-2-thiotheophylline|NCGC00014036-02|NCGC00097145-01|NCI60_042235|Theophylline, 8-[(2-pyridylmethyl)thio]-2-thio-|1,2,3,9-Tetrahydro-1,3-dimethyl-8-((2-pyridinylmethyl)thio)-2-thioxo-6H-purin-6-one|1,3-dimethyl-8-[(pyridin-2-ylmethyl)sulfanyl]-2-thioxo-1,2,3,7-tetrahydro-6h-purin-6-one|1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)-2-sulfanylidene-|1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)-2-sulfanylidene-7H-purin-6-one|1,3-Dimethyl-8-((pyridin-2-ylmethyl)thio)-2-thioxo-2,3-dihydro-1H-purin-6(9H)-one|6H-PURIN-6-ONE, 1,2,3,9-TETRAHYDRO-1,3-DIMETHYL-8-((2-PYRIDINYLMETHYL)THIO)-2-THIOXO-|1,3-dimethyl-8-((2-pyridinylmethyl)thio)-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one|3,7-Dihydro-1,3-dimethyl-8-[(pyridin-2-yl)methylthio]-2-thioxo-1H-purin-6(2H)-one|6H-Purin-6-one,1,2,3,9-tetrahydro-1,3-dimethyl-8-[(2-pyridinylmethyl)thio]-2-thioxo-|8-[(2-Pyridylmethyl)thio]-1,3-dimethyl-3,7-dihydro-2-thioxo-1H-purin-6-one|1,3-Dimethyl-8-{[(pyridin-2-yl)methyl]sulfanyl}-2-sulfanylidene-1,2,3,7-tetrahydro-6H-purin-6-one|1,3-dimethyl-8-{[(pyridin-2-yl)methyl]sulfanyl}-2-sulfanylidene-2,3,6,7-tetrahydro-1H-purin-6-one

Molecular Formula	C13H13N5OS2
Molecular Weight	319.05615 g/mol
LogP	2.02
Topological Polar Surface Area	68.5 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	7
Rotatable Bonds	3
Exact Mass	319.05615
Heavy Atoms	21
Complexity	909.9

Chemical Identifiers

CAS Number	6466-14-4
SMILES	CN1C2=C(C(=O)N(C1=S)C)NC(=N2)SCC3=CC=CC=N3