8-ethoxy-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 108277
• Molecular Formular: C10H14N4O3
• Molecular Mass: 238.24316
• Monoisotopic Mass: 238.10659033
• SMILES: CCOc1nc2c(n1C)c(=O)n(C)c(=O)n2C
• Canonical SMILES: CCOc1nc2c(n1C)c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C10H14N4O3/c1-5-17-9-11-7-6(12(9)2)8(15)14(4)10(16)13(7)3/h5H2,1-4H3
• InChIKey: LCYXNYNRVOBSHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethoxy-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-ethoxy-1,3,7-trimethylpurine-2,6-dione
• Synonyms: 8-ETHOXYCAFFEINE

Database IDs

• CAS Number: 577-66-2
• PubChem SID: 162094028
• PubChem CID: 11347

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3377411
• LogD (pH = 7.4): 0.3377411
• Log P: 0.3377411
• Molar Refractivity: 60.5163 cm^3
• Polarizability: 22.251957 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EV6510000

DETAILS

MP Biomedicals - 05206759

MP Biomedicals Rare Chemical collection