(2R,3R,4S,5R)-2-{6-amino-8-[(2-methoxyethyl)amino]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 184061
• Molecular Formular: C13H20N6O5
• Molecular Mass: 340.3351
• Monoisotopic Mass: 340.14951777
• SMILES: n1(c(nc2c1ncnc2N)NCCOC)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: COCCNc1nc2c(n1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)ncnc2N
• InChI: InChI=1S/C13H20N6O5/c1-23-3-2-15-13-18-7-10(14)16-5-17-11(7)19(13)12-9(22)8(21)6(4-20)24-12/h5-6,8-9,12,20-22H,2-4H2,1H3,(H,15,18)(H2,14,16,17)/t6-,8-,9-,12-/m1/s1
• InChIKey: AWXXUJPQAZFVOC-WOUKDFQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-2-{6-amino-8-[(2-methoxyethyl)amino]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: (2R,3R,4S,5R)-2-{6-amino-8-[(2-methoxyethyl)amino]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

Database IDs

• PubChem SID: 164239971
• PubChem CID: 16395874

CALCULATED PROPERTIES

• Acid pKa: 12.452195
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -2.0434058
• LogD (pH = 7.4): -1.9817618
• Log P: -1.9809113
• Molar Refractivity: 83.9062 cm^3
• Polarizability: 31.916739 Å^3
• Polar Surface Area: 160.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds