8-(1,3-benzodioxol-5-yl)-1,9-dimethyl-3H-purine-2,6-dione

HCID 323344

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Basic information

CAS: 61080-31-7
Standard SMILES: Cn1c(=O)[nH]c2c(nc(-c3ccc4c(c3)OCO4)n2C)c1=O
InChIKey: AGWXHMMNOKBBOE-UHFFFAOYSA-N
Molecular formula: C14H12N4O4
Average molar mass: 300.27 g/mol
Monoisotopic mass: 300.08585488

Names & identifiers

Preferred name: 8-(1,3-benzodioxol-5-yl)-1,9-dimethyl-3H-purine-2,6-dione
IUPAC: 8-(1,3-benzodioxol-5-yl)-1,9-dimethyl-3H-purine-2,6-dione

Names & synonyms

NSC28273861080-31-7DTXSID60314413NSC-282738DS-0092648-Benzo[1,3]dioxol-5-yl-1,9-dimethyl-3h-purine-2,6-dione8-(2H-1,3-Benzodioxol-5-yl)-1,9-dimethyl-3,9-dihydro-1H-purine-2,6-dione

Database identifiers

CAS: 61080-31-7
PubChem CID: 323344
DTXSID: DTXSID60314413

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 85.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 22
Formal charge: 0
Complexity: 501

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