5-methyl-9-(3-methylbutyl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[3,4-h]purine-6,8-dione

• ChemBase ID: 223497
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n12c3c(n(c1nnc2c1ccccc1)CCC(C)C)c(=O)[nH]c(=O)n3C
• Canonical SMILES: CC(CCn1c2c(=O)[nH]c(=O)n(c2n2c1nnc2c1ccccc1)C)C
• InChI: InChI=1S/C18H20N6O2/c1-11(2)9-10-23-13-15(25)19-18(26)22(3)16(13)24-14(20-21-17(23)24)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,25,26)
• InChIKey: HBVMFMQCLIWMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-9-(3-methylbutyl)-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[3,4-h]purine-6,8-dione
• IUPAC Traditional name: 5-methyl-9-(3-methylbutyl)-3-phenyl-7H-[1,2,4]triazolo[3,4-h]purine-6,8-dione

Database IDs

• PubChem SID: 164279407
• PubChem CID: 18571202

CALCULATED PROPERTIES

• Acid pKa: 9.418219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0732476
• LogD (pH = 7.4): 1.0691854
• Log P: 1.0733
• Molar Refractivity: 119.8603 cm^3
• Polarizability: 36.533463 Å^3
• Polar Surface Area: 84.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds