RefChem:199205

8-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)butyl]-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one

Also Known As: NCIStruc1_001561|NCIStruc2_001650|Theophylline, 8,8'-tetramethylenebis(2-thio-|8,8-Tetramethylene-bis-(2-thiotheophylline)|NCGC00014001-02|NCGC00097110-01|NCI60_042138|Theophylline,8,8'-trimethylenebis(2-thio|8,8-Tetramethylenebis[2-thiotheophylline]|Theophylline,8'-tetramethylenebis[2-thio-|8, 8-Tetramethylenebis[2-thiotheophylline]|8, {8-Tetramethylenebis[2-thiotheophylline]}|8,8 -Tetramethylenebis(2-thiotheophylline)|Theophylline, 8,8'-tetramethylenebis[2-thio-|8,8'-(1,4-Butanediyl)bis(1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one)|8,8'-(Butane-1,4-diyl)bis(1,3-dimethyl-2-thioxo-2,3-dihydro-1H-purin-6(9H)-one)|8-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)butyl|6H-PURIN-6-ONE, 8,8'-(1,4-BUTANEDIYL)BIS(1,2,3,9-TETRAHYDRO-1,3-DIMETHYL-2-THIOXO-|8-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)butyl]-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one|6H-Purin-6-one,8,8'-(1,4-butanediyl)bis[1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-|8,8 -Tetramethylenebis(1,2,3,7-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one)|8,8'-(Butane-1,4-diyl)bis(1,3-dimethyl-2-sulfanylidene-1,2,3,7-tetrahydro-6H-purin-6-one)|8-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-2,3,6,7-tetrahydro-1H-purin-8-yl)butyl]-1,3-dimethyl-2-sulfanylidene-2,3,6,7-tetrahydro-1H-purin-6-one

Molecular Formula	C18H22N8O2S2
Molecular Weight	446.1307 g/mol
LogP	1.5
Topological Polar Surface Area	169.0 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	6
Rotatable Bonds	5
Exact Mass	446.1307
Monoisotopic Mass	446.1307
Heavy Atoms	30
Complexity	704.0

Chemical Identifiers

CAS Number	6466-30-4
SMILES	CN1C2=C(C(=O)N(C1=S)C)NC(=N2)CCCCC3=NC4=C(N3)C(=O)N(C(=S)N4C)C
InChIKey	NSONFMCGPFMALE-UHFFFAOYSA-N