7-Methyl-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione

HCID 257570

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Basic information

CAS: 1094-67-3
Standard SMILES: Cn1cnc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c21
InChIKey: VNOMDGULZKFNHM-UHFFFAOYSA-N
Molecular formula: C12H10N4O5S
Average molar mass: 322.3 g/mol
Monoisotopic mass: 322.03719061

Names & identifiers

Preferred name: 7-Methyl-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione
IUPAC: (7-methyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonate

Names & synonyms

1094-67-37-Methyl-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dioneNSC85702NSC 85702(7-methyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonateSCHEMBL8347581DTXSID90148925NSC-857027-Methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl benzenesulfonate

Database identifiers

CAS: 1094-67-3
PubChem CID: 257570
DTXSID: DTXSID90148925

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 119 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 22
Formal charge: 0
Complexity: 569

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