8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-amine

• ChemBase ID: 6049
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: CCCCn1c2ncnc(c2nc1Cc1cc2OCOc2cc1)N
• Canonical SMILES: CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c1ncnc2N
• InChI: InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)
• InChIKey: JCDXXNIRWRRGBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-amine
• IUPAC Traditional name: 8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butylpurin-6-amine
• Synonyms: 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-

Database IDs

• PubChem SID: 160969474; 99444907
• PubChem CID: 448968

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.59576
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3992536
• LogD (pH = 7.4): 2.5940266
• Log P: 2.5972004
• Molar Refractivity: 90.2991 cm^3
• Polarizability: 34.4479 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.94
• LOG S: -3.2
• Solubility (Water): 2.04e-01 g/l

DETAILS

DrugBank - DB08436

Drug information: experimental