8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one
Basic information
- CAS
6466-13-3- Standard SMILES
Cn1c(=O)c2[nH]c(SC3CCCCC3)nc2n(C)c1=S- InChIKey
FNSPVSWZNXLSCT-UHFFFAOYSA-N- Molecular formula
- C13H18N4OS2
- Average molar mass
- 310.4 g/mol
- Monoisotopic mass
- 310.09220356
Names & identifiers
- Preferred name
- 8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one
- IUPAC
- 8-cyclohexylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
- English name
- 8-(Cyclohexylthio)-1,3-dimethyl-2-thioxo-2,3-dihydro-7H-purin-6(1H)-one
- Molecular formula
- C13H18N4OS2
- Molecular weight
- 310.44
Names & synonyms
6466-13-3Theophylline, 8-cyclohexylthio-2-thio-I71NWA18JBNSC-95899DTXSID402149278-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-oneRefChem:1074628DTXCID701374182-Thio-8-cyclohexylthiotheophyllineTheophylline, 8-(cyclohexylthio)-2-thio-8-(Cyclohexylthio)-1,3-dimethyl-2-thioxo-2,3-dihydro-1H-purin-6(9H)-oneNSC 95899
Show more names
XH509350008-Cyclohexylthio-2-thiotheophylline8-(Cyclohexylthio)-2-thiotheophylline8-(Cyclohexylthio)-3,7-dihydro-1,3-dimethyl-2-thioxo-1H-purin-6(2H)-one8-(Cyclohexylthio)-1,3-dimethyl-2-thioxo-2,3-dihydro-7H-purin-6(1H)-one
BRN 1144724NSC95899Uric acid, 8-cyclohexylthio-1,3-dimethyl-2-thio-UNII-I71NWA18JBSCHEMBL42266516H-PURIN-6-ONE, 8-(CYCLOHEXYLTHIO)-1,2,3,9-TETRAHYDRO-1,3-DIMETHYL-2-THIOXO-8-(Cyclohexylsulfanyl)-1,3-dimethyl-2-sulfanylidene-1,2,3,7-tetrahydro-6H-purin-6-one
Database identifiers
- CAS
6466-13-3- PubChem CID
- 96980
- DTXSID
DTXSID40214927- UNII
- I71NWA18JB
- Nikkaji
- J15.125D
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 413
Physicochemical properties
- FDA UNII
- 71 NWA18JB · I71NWA18JB
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Compound notes
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