3-[(6-amino-9H-purin-8-yl)sulfanyl]propane-1,2-diol

• ChemBase ID: 181149
• Molecular Formular: C8H11N5O2S
• Molecular Mass: 241.27024
• Monoisotopic Mass: 241.06334562
• SMILES: [nH]1c2c(nc1SCC(O)CO)c(ncn2)N
• Canonical SMILES: OCC(CSc1nc2c([nH]1)ncnc2N)O
• InChI: InChI=1S/C8H11N5O2S/c9-6-5-7(11-3-10-6)13-8(12-5)16-2-4(15)1-14/h3-4,14-15H,1-2H2,(H3,9,10,11,12,13)
• InChIKey: XJVOSYMOSHKGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-amino-9H-purin-8-yl)sulfanyl]propane-1,2-diol
• IUPAC Traditional name: 3-[(6-amino-9H-purin-8-yl)sulfanyl]propane-1,2-diol

Database IDs

• PubChem SID: 164237059
• PubChem CID: 4209213

CALCULATED PROPERTIES

• Acid pKa: 8.392084
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.9705716
• LogD (pH = 7.4): -0.9034288
• Log P: -0.79866797
• Molar Refractivity: 61.2895 cm^3
• Polarizability: 23.245655 Å^3
• Polar Surface Area: 120.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds