8,8'-(1,4-Butanediyl)bis(1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one)

HCID 201649

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Basic information

CAS: 6466-30-4
Standard SMILES: Cn1c(=O)c2[nH]c(CCCCc3nc4c([nH]3)c(=O)n(C)c(=S)n4C)nc2n(C)c1=S
InChIKey: NSONFMCGPFMALE-UHFFFAOYSA-N
Molecular formula: C18H22N8O2S2
Average molar mass: 446.6 g/mol
Monoisotopic mass: 446.13071432

Names & identifiers

Preferred name: 8,8'-(1,4-Butanediyl)bis(1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one)
IUPAC: 8-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)butyl]-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
English name: 8,8'-Tetramethylenebis(1,2,3,7-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one)
Molecular formula: C18H22N8O2S2
Molecular weight: 446.55

Names & synonyms

6466-30-4Theophylline, 8,8'-tetramethylenebis(2-thio-NSC 95926NSC-95926BRN 119437873I5J2YXW98,8-Tetramethylene-bis-(2-thiotheophylline)UNII-73I5J2YXW9DTXSID102149348,8'-(1,4-Butanediyl)bis(1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one)6H-PURIN-6-ONE, 8,8'-(1,4-BUTANEDIYL)BIS(1,2,3,9-TETRAHYDRO-1,3-DIMETHYL-2-THIOXO-RefChem:199205

Show more names

8,8'-Tetramethylenebis(2-thiotheophylline)8,8'-Tetramethylenebis(1,2,3,7-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one)6H-Purin-6-one, 8,8'-(1,4-butanediyl)bis[1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-

DTXCID40137425NSC959268,8'-(Butane-1,4-diyl)bis(1,3-dimethyl-2-thioxo-2,3-dihydro-1H-purin-6(9H)-one)NCIStruc1_001561NCIStruc2_001650CHEMBL1409097NCI95926CCG-37288

Database identifiers

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 169 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 30
Formal charge: 0
Complexity: 704

Physicochemical properties

FDA UNII: 73 I5J2YXW9 · 73I5J2YXW9

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Compound notes

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