2-(2-amino-6-sulfanyl-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 104291
• Molecular Formular: C10H13N5O4S
• Molecular Mass: 299.30632
• Monoisotopic Mass: 299.06882492
• SMILES: Nc1nc2c(ncn2C2OC(CO)C(O)C2O)c(S)n1
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1nc(N)nc2S
• InChI: InChI=1S/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)
• InChIKey: OTDJAMXESTUWLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-6-sulfanyl-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: thioguanosine
• Synonyms: 2-Amino-6-mercaptopurine riboside; 6-Mercapto-2-aminopurine riboside; 6-Thioguanosine; 6-MERCAPTOGUANOSINE

Database IDs

• CAS Number: 85-31-4
• EC Number: 201-597-2
• PubChem SID: 162091876
• PubChem CID: 3938248

CALCULATED PROPERTIES

• Acid pKa: 7.4658365
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.4187082
• LogD (pH = 7.4): -1.575946
• Log P: -1.3189707
• Molar Refractivity: 71.1514 cm^3
• Polarizability: 27.609694 Å^3
• Polar Surface Area: 139.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UP0200000

DETAILS

MP Biomedicals - 02155352

(2-Amino-6-mercaptopurine riboside; 6-Mercapto-2-aminopurine riboside; 6-Thioguanosine) Yellow-green crystals.