1H-Purine-2,6-dione, 3,7-dihydro-8-ethyl-1-methyl-3-(2-phenylethyl)-

HCID 3076830

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Basic information

CAS: 132560-12-4
Standard SMILES: CCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CCc1ccccc1
InChIKey: QNDFBMJUQHTNQG-UHFFFAOYSA-N
Molecular formula: C16H18N4O2
Average molar mass: 298.34 g/mol
Monoisotopic mass: 298.14297583

Names & identifiers

Preferred name: 1H-Purine-2,6-dione, 3,7-dihydro-8-ethyl-1-methyl-3-(2-phenylethyl)-
IUPAC: 8-ethyl-1-methyl-3-(2-phenylethyl)-7H-purine-2,6-dione

Names & synonyms

BRN 4204882Xanthine, 8-ethyl-1-methyl-3-phenethyl-1H-Purine-2,6-dione, 3,7-dihydro-8-ethyl-1-methyl-3-(2-phenylethyl)-132560-12-4DTXSID70157631RefChem:239667DTXCID90801228-Ethyl-1-methyl-3-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione

Database identifiers

CAS: 132560-12-4
PubChem CID: 3076830
DTXSID: DTXSID70157631
Nikkaji: J361.828E

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 69.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 22
Formal charge: 0
Complexity: 436

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