(2S)-3-(6-amino-3H-purin-3-yl)propane-1,2-diol

• ChemBase ID: 207629
• Molecular Formular: C8H11N5O2
• Molecular Mass: 209.20524
• Monoisotopic Mass: 209.09127462
• SMILES: c12c(n(cnc1N)C[C@H](O)CO)ncn2
• Canonical SMILES: OC[C@H](Cn1cnc(c2c1ncn2)N)O
• InChI: InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-6)13(4-12-7)1-5(15)2-14/h3-5,14-15H,1-2,9H2/t5-/m0/s1
• InChIKey: QXPKPJYSDPZTML-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(6-amino-3H-purin-3-yl)propane-1,2-diol
• IUPAC Traditional name: (2S)-3-(6-aminopurin-3-yl)propane-1,2-diol

Database IDs

• PubChem SID: 164263539
• PubChem CID: 676537

CALCULATED PROPERTIES

• Acid pKa: 13.909432
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.628714
• LogD (pH = 7.4): -1.6277856
• Log P: -1.6277736
• Molar Refractivity: 53.7508 cm^3
• Polarizability: 20.092588 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds