2-({2-[(3,4-dimethoxyphenyl)amino]-9H-purin-6-yl}amino)ethan-1-ol

• ChemBase ID: 222319
• Molecular Formular: C15H18N6O3
• Molecular Mass: 330.34182
• Monoisotopic Mass: 330.14403847
• SMILES: n1c(nc(c2c1[nH]cn2)NCCO)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: OCCNc1nc(Nc2ccc(c(c2)OC)OC)nc2c1nc[nH]2
• InChI: InChI=1S/C15H18N6O3/c1-23-10-4-3-9(7-11(10)24-2)19-15-20-13(16-5-6-22)12-14(21-15)18-8-17-12/h3-4,7-8,22H,5-6H2,1-2H3,(H3,16,17,18,19,20,21)
• InChIKey: ZVWKLCHJQVZKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(3,4-dimethoxyphenyl)amino]-9H-purin-6-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({2-[(3,4-dimethoxyphenyl)amino]-9H-purin-6-yl}amino)ethanol

Database IDs

• PubChem SID: 164278229
• PubChem CID: 39377938

CALCULATED PROPERTIES

• Acid pKa: 9.710984
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.8837706
• LogD (pH = 7.4): 0.8820521
• Log P: 0.8839586
• Molar Refractivity: 89.7436 cm^3
• Polarizability: 33.44651 Å^3
• Polar Surface Area: 117.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds