Basic information
- CAS
331725-94-1- Standard SMILES
Cn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2CC(=O)c1ccc(Cl)cc1- InChIKey
HKYVQQZFCXDTEH-UHFFFAOYSA-N- Molecular formula
- C14H11ClN4O3S
- Average molar mass
- 350.8 g/mol
- Monoisotopic mass
- 350.0240391
Names & identifiers
- Preferred name
- 7-(2-(4-CL-Phenyl)-2-oxo-ethyl)-8-mercapto-3-methyl-3,7-dihydro-purine-2,6-dione
- IUPAC
- 7-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-sulfanylidene-9H-purine-2,6-dione
- English name
- 7-(2-(4-Cl-phenyl)-2-oxo-ethyl)-8-mercapto-3-methyl-3,7-dihydro-purine-2,6-dione
- Molecular formula
- C14H11ClN4O3S
- Molecular weight
- 350.78
Names & synonyms
Oprea1_618901Oprea1_637835AKOS000578647ST50232345AG-690/11202084SR-01000506620SR-01000506620-17-(2-(4-CL-PHENYL)-2-OXO-ETHYL)-8-MERCAPTO-3-METHYL-3,7-DIHYDRO-PURINE-2,6-DIONE7-[2-(4-chlorophenyl)-2-oxoethyl]-3-methyl-8-sulfanyl-1,3,7-trihydropurine-2,6 -dione1H-Purine-2,6-dione, 7-[2-(4-chlorophenyl)-2-oxoethyl]-3,7,8,9-tetrahydro-3-methyl-8-thioxo-
Database identifiers
- CAS
331725-94-1- PubChem CID
- 985661
- EC Number
- 167-960-1
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 628
Physicochemical properties
- Density
- 1.653 · 1.653±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 6.447 · 6.447±0.20(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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