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

• ChemBase ID: 218943
• Molecular Formular: C13H11N5O2
• Molecular Mass: 269.25874
• Monoisotopic Mass: 269.09127462
• SMILES: c12c([nH]cn1)ncnc2NCc1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)cc(cc2)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H11N5O2/c1-2-9-10(20-7-19-9)3-8(1)4-14-12-11-13(16-5-15-11)18-6-17-12/h1-3,5-6H,4,7H2,(H2,14,15,16,17,18)
• InChIKey: YRSAPERCOVONIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-9H-purin-6-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-9H-purin-6-amine

Database IDs

• PubChem SID: 164274853
• PubChem CID: 909067

CALCULATED PROPERTIES

• Acid pKa: 9.867654
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9846699
• LogD (pH = 7.4): 1.1130133
• Log P: 1.118398
• Molar Refractivity: 72.4722 cm^3
• Polarizability: 27.257732 Å^3
• Polar Surface Area: 84.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds