8-(2H-1,3-benzodioxol-5-yloxy)-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 185907
• Molecular Formular: C15H14N4O5
• Molecular Mass: 330.29546
• Monoisotopic Mass: 330.09641957
• SMILES: c12c(c(=O)n(c(=O)n2C)C)n(c(n1)Oc1cc2c(OCO2)cc1)C
• Canonical SMILES: Cn1c(Oc2ccc3c(c2)OCO3)nc2c1c(=O)n(c(=O)n2C)C
• InChI: InChI=1S/C15H14N4O5/c1-17-11-12(18(2)15(21)19(3)13(11)20)16-14(17)24-8-4-5-9-10(6-8)23-7-22-9/h4-6H,7H2,1-3H3
• InChIKey: HEFBSVKOAHITQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2H-1,3-benzodioxol-5-yloxy)-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-(2H-1,3-benzodioxol-5-yloxy)-1,3,7-trimethylpurine-2,6-dione

Database IDs

• PubChem SID: 164241817
• PubChem CID: 841350

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.262125
• LogD (pH = 7.4): 1.262125
• Log P: 1.262125
• Molar Refractivity: 81.3122 cm^3
• Polarizability: 30.710585 Å^3
• Polar Surface Area: 86.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds