3-{6-amino-8-[(2-hydroxyethyl)amino]-3H-purin-3-yl}propane-1,2-diol

• ChemBase ID: 182898
• Molecular Formular: C10H16N6O3
• Molecular Mass: 268.27244
• Monoisotopic Mass: 268.1283884
• SMILES: c12c(nc(n1)NCCO)n(cnc2N)CC(O)CO
• Canonical SMILES: OCCNc1nc2c(n1)c(N)ncn2CC(CO)O
• InChI: InChI=1S/C10H16N6O3/c11-8-7-9(15-10(14-7)12-1-2-17)16(5-13-8)3-6(19)4-18/h5-6,17-19H,1-4,11H2,(H,12,14)
• InChIKey: GAOIUEXQMLMVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-amino-8-[(2-hydroxyethyl)amino]-3H-purin-3-yl}propane-1,2-diol
• IUPAC Traditional name: 3-{6-amino-8-[(2-hydroxyethyl)amino]purin-3-yl}propane-1,2-diol

Database IDs

• PubChem SID: 164238808
• PubChem CID: 2859954

CALCULATED PROPERTIES

• Acid pKa: 13.274297
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -2.171348
• LogD (pH = 7.4): -2.1663759
• Log P: -2.1663115
• Molar Refractivity: 70.1829 cm^3
• Polarizability: 25.5736 Å^3
• Polar Surface Area: 142.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds