Basic information
- CAS
6466-15-5- Standard SMILES
Cn1c(=O)c2[nH]c(SCc3cccnc3)nc2n(C)c1=S- InChIKey
OCFFPNDSXCDKMN-UHFFFAOYSA-N- Molecular formula
- C13H13N5OS2
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.0561524
Names & identifiers
- Preferred name
- 1,2,3,9-Tetrahydro-1,3-dimethyl-8-((3-pyridinylmethyl)thio)-2-thioxo-6H-purin-6-one
- IUPAC
- 1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)-2-sulfanylidene-7H-purin-6-one
- English name
- 8-[(3-Pyridylmethyl)thio]-3,7-dihydro-1,3-dimethyl-2-thioxo-1H-purin-6-one
- Molecular formula
- C13H13N5OS2
- Molecular weight
- 319.41
Names & synonyms
6466-15-5Theophylline, 8-((3-pyridylmethyl)thio)-2-thio-4WI64J6UGRNSC-99664DTXSID602149291,2,3,9-Tetrahydro-1,3-dimethyl-8-((3-pyridinylmethyl)thio)-2-thioxo-6H-purin-6-oneTheophylline, 8-[(3-pyridylmethyl)thio]-2-thio-RefChem:1051957DTXCID40137420MLS0026953678-((3-Pyridylmethyl)thio)-2-thiotheophylline8-[(3-Pyridylmethyl)thio]-2-thiotheophylline
Show more names
8-[(3-Pyridylmethyl)thio]-3,7-dihydro-1,3-dimethyl-2-thioxo-1H-purin-6-one3,7-Dihydro-1,3-dimethyl-8-[(pyridin-3-yl)methylthio]-2-thioxo-1H-purin-6(2H)-one6H-Purin-6-one, 1,2,3,9-tetrahydro-1,3-dimethyl-8-[(3-pyridinylmethyl)thio]-2-thioxo-
1,3-Dimethyl-8-((pyridin-3-ylmethyl)thio)-2-thioxo-2,3-dihydro-1H-purin-6(9H)-oneNSC 99664BRN 1156853NSC99664UNII-4WI64J6UGRCHEMBL1895768HMS3087C09SMR001561273
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 435
Physicochemical properties
- FDA UNII
- 4 WI64J6UGR · 4WI64J6UGR
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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