Basic information
- CAS
1098-93-7- Standard SMILES
CSc1nc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c2n1C- InChIKey
FWUIHIXXJRRGHH-UHFFFAOYSA-N- Molecular formula
- C13H12N4O5S2
- Average molar mass
- 368.4 g/mol
- Monoisotopic mass
- 368.02491184
Names & identifiers
- Preferred name
- 7-Methyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- (7-methyl-8-methylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonate
Names & synonyms
1098-93-77-Methyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dioneNSC85705NSC 85705(7-methyl-8-methylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonateNCIOpen2_009448DTXSID70149051NSC-857057-Methyl-8-(methylsulfanyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl benzenesulfonate
Database identifiers
- CAS
1098-93-7- PubChem CID
- 257573
- DTXSID
DTXSID70149051
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 616
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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