3-(6-amino-8-sulfanyl-3H-purin-3-yl)propane-1,2-diol

• ChemBase ID: 183328
• Molecular Formular: C8H11N5O2S
• Molecular Mass: 241.27024
• Monoisotopic Mass: 241.06334562
• SMILES: c12c(nc(n1)S)n(cnc2N)CC(O)CO
• Canonical SMILES: OCC(Cn1cnc(c2c1nc(n2)S)N)O
• InChI: InChI=1S/C8H11N5O2S/c9-6-5-7(12-8(16)11-5)13(3-10-6)1-4(15)2-14/h3-4,14-15H,1-2,9H2,(H,11,16)
• InChIKey: VRQOBSWPEIRZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-amino-8-sulfanyl-3H-purin-3-yl)propane-1,2-diol
• IUPAC Traditional name: 3-(6-amino-8-sulfanylpurin-3-yl)propane-1,2-diol

Database IDs

• PubChem SID: 164239238
• PubChem CID: 3734237

CALCULATED PROPERTIES

• Acid pKa: 9.309363
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.8615825
• LogD (pH = 7.4): -0.86097085
• Log P: -0.8557804
• Molar Refractivity: 61.7066 cm^3
• Polarizability: 23.167948 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds