AC1MHXQJ

1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one

Also Known As: Theophylline, 8-(4-pyridylmethyl)thio-6-thio-|6-Thio-8-(4'-pyridylmethyl)thiotheophylline|Theophylline,8-(3-pyridylmethyl)thio-6-thio|Uric acid, 1,3-dimethyl-8-(4-pyridylmethyl)thio-6-thio-|8-[(4-Pyridylmethyl)thio]-6-thiotheophylline|Theophylline, 8-[(4-pyridylmethyl)thio]-6-thio-|6-Thio-8-[(4'-pyridylmethyl)thio]theophylline|THEOPHYLLINE, 8-((4-PYRIDYLMETHYL)THIO)-6-THIO-|1,3,6,9-Tetrahydro-1,3-dimethyl-8-((4-pyridinylmethyl)thio)-6-thioxo-2H-purin-2-one|Uric acid,3-dimethyl-8-[(4-pyridylmethyl)thio]-6-thio-|1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-|1,3-dimethyl-8-(pyridin-4-ylmethylsulfanyl)-6-sulfanylidene-7H-purin-2-one|8-[ thio]-3,7-dihydro-1,3-dimethyl-6-thioxo-1H-purin-2-one|2H-PURIN-2-ONE, 1,3,6,9-TETRAHYDRO-1,3-DIMETHYL-8-((4-PYRIDINYLMETHYL)THIO)-6-THIOXO-|6,7-Dihydro-1,3-dimethyl-8-[(pyridin-4-yl)methylthio]-6-thioxo-1H-purin-2(3H)-one|8-[(4-Pyridylmethyl)thio]-3,7-dihydro-1,3-dimethyl-6-thioxo-1H-purin-2-one|1,3-Dimethyl-8-{[(pyridin-4-yl)methyl]sulfanyl}-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one|1,3-dimethyl-8-{[(pyridin-4-yl)methyl]sulfanyl}-6-sulfanylidene-2,3,6,7-tetrahydro-1H-purin-2-one

Molecular Formula	C13H13N5OS2
Molecular Weight	319.05615 g/mol
LogP	2.01689
Topological Polar Surface Area	68.5 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	5
Rotatable Bonds	3
Exact Mass	319.05615
Monoisotopic Mass	319.05615
Heavy Atoms	21
Complexity	909.9417

Chemical Identifiers

CAS Number	6493-45-4
SMILES	CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCC3=CC=NC=C3