2-N-(3,4-dimethoxyphenyl)-6-N-(2-methoxyethyl)-9H-purine-2,6-diamine

• ChemBase ID: 222615
• Molecular Formular: C16H20N6O3
• Molecular Mass: 344.3684
• Monoisotopic Mass: 344.15968853
• SMILES: n1c(nc(c2c1[nH]cn2)NCCOC)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COCCNc1nc(Nc2ccc(c(c2)OC)OC)nc2c1nc[nH]2
• InChI: InChI=1S/C16H20N6O3/c1-23-7-6-17-14-13-15(19-9-18-13)22-16(21-14)20-10-4-5-11(24-2)12(8-10)25-3/h4-5,8-9H,6-7H2,1-3H3,(H3,17,18,19,20,21,22)
• InChIKey: XHPVCYBVUYYKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(3,4-dimethoxyphenyl)-6-N-(2-methoxyethyl)-9H-purine-2,6-diamine
• IUPAC Traditional name: 2-N-(3,4-dimethoxyphenyl)-6-N-(2-methoxyethyl)-9H-purine-2,6-diamine

Database IDs

• PubChem SID: 164278525
• PubChem CID: 39378295

CALCULATED PROPERTIES

• Acid pKa: 9.710981
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.5268971
• LogD (pH = 7.4): 1.5251787
• Log P: 1.5270851
• Molar Refractivity: 94.4948 cm^3
• Polarizability: 35.350494 Å^3
• Polar Surface Area: 106.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds