1,3,7-Triethylxanthine

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Basic information

CAS: 31542-50-4
Standard SMILES: CCn1c(=O)c2c(ncn2CC)n(CC)c1=O
InChIKey: RUZDFVZSCVNECE-UHFFFAOYSA-N
Molecular formula: C11H16N4O2
Average molar mass: 236.27 g/mol
Monoisotopic mass: 236.12732577

Names & identifiers

Preferred name: 1,3,7-Triethylxanthine
IUPAC: 1,3,7-triethylpurine-2,6-dione

Names & synonyms

1,3,7-Triethylxanthine1,3,7-Triethyl-3,7-dihydro-1H-purine-2,6-dioneSC 426831542-50-4Xanthine, 1,3,7-triethyl-ALX5ZK4MSY1H-Purine-2,6-dione, 1,3,7-triethyl-3,7-dihydro-NSC-5154691,3,7-triethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneNSC 515469UNII-ALX5ZK4MSYXanthine,3,7-triethyl-

Show more names

SCHEMBL516023DTXSID401854461H-Purine-2,6-dione, 1,3,7-triethyl-3,7-dihydro- (9CI)TRIETHYLXANTHINE, 1,3,7-NSC5154691H-Purine-2, 1,3,7-triethyl-3,7-dihydro-

Database identifiers

CAS: 31542-50-4
PubChem CID: 101419
DTXSID: DTXSID40185446
UNII: ALX5ZK4MSY
Nikkaji: J1.020K

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 58.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 333

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Compound notes

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