(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanyl)-9H-purin-9-yl]oxolane-3,4-diol

• ChemBase ID: 102611
• Molecular Formular: C11H14N4O4S
• Molecular Mass: 298.31826
• Monoisotopic Mass: 298.07357595
• SMILES: n1c2c(ncnc2SC)n(c1)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)CO
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2SC
• InChI: InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1
• InChIKey: ZDRFDHHANOYUTE-IOSLPCCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanyl)-9H-purin-9-yl]oxolane-3,4-diol
• IUPAC Traditional name: 6-(methylthio) inosine
• Synonyms: 6-(Methylthio)-9-β-D-ribofuranosyl-9H-purine; 6-METHYLMERCAPTOPURINE RIBONUCLEOSIDE; 6-Methylthiopurine Riboside; 6-MMPR; Methylthioinosine; 6-METHYLMERCAPTOPURINE RIBOSIDE

Database IDs

• CAS Number: 342-69-8
• EC Number: 206-442-2
• PubChem SID: 162090198
• PubChem CID: 9570

CALCULATED PROPERTIES

• Acid pKa: 12.454004
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.67504233
• LogD (pH = 7.4): -0.6343692
• Log P: -0.6338208
• Molar Refractivity: 71.2541 cm^3
• Polarizability: 28.271502 Å^3
• Polar Surface Area: 113.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UO8985000

DETAILS

MP Biomedicals - 05216010

MP Biomedicals Rare Chemical collection