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

• ChemBase ID: 3865
• Molecular Formular: C17H18FN5O2
• Molecular Mass: 343.3555232
• Monoisotopic Mass: 343.14445306
• SMILES: CCCCn1c2nc(nc(c2nc1Cc1cc2OCOc2cc1)N)F
• Canonical SMILES: CCCCn1c(Cc2ccc3c(c2)OCO3)nc2c1nc(F)nc2N
• InChI: InChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)
• InChIKey: ARWHTQLGMWHTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoro-9H-purin-6-amine
• IUPAC Traditional name: 8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-2-fluoropurin-6-amine
• Synonyms: 8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine

Database IDs

• PubChem SID: 160967302; 46505731
• PubChem CID: 448976

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.67595
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0988874
• LogD (pH = 7.4): 3.216416
• Log P: 3.2181616
• Molar Refractivity: 91.1627 cm^3
• Polarizability: 34.154522 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.96
• LOG S: -3.33
• Solubility (Water): 1.62e-01 g/l

DETAILS

DrugBank - DB04254

Drug information: experimental