1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl)-7-methyl-, (E)-

HCID 6448976

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Basic information

CAS: 155814-32-7
Standard SMILES: CCn1c(=O)c2c(nc(/C=C/c3ccc4c(c3)OCCO4)n2C)n(CC)c1=O
InChIKey: HLMYLTQFPNQRGO-VQHVLOKHSA-N
Molecular formula: C20H22N4O4
Average molar mass: 382.4 g/mol
Monoisotopic mass: 382.1641052

Names & identifiers

Preferred name: 1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl)-7-methyl-, (E)-
IUPAC: 8-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

Names & synonyms

155814-32-71H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl)-7-methyl-, (E)-RefChem:1058272(E)-8-(2-(1,4-Benzodioxan-6-yl)vinyl)-1,3-diethyl-7-methylxanthineSCHEMBL7313442

Database identifiers

CAS: 155814-32-7
PubChem CID: 6448976

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 76.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 28
Formal charge: 0
Complexity: 642

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