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

• ChemBase ID: 131684
• Molecular Formular: C11H14N4O4
• Molecular Mass: 266.25326
• Monoisotopic Mass: 266.10150495
• SMILES: Cc1c2c(ncn1)n(cn2)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1ncnc2C
• InChI: InChI=1S/C11H14N4O4/c1-5-7-10(13-3-12-5)15(4-14-7)11-9(18)8(17)6(2-16)19-11/h3-4,6,8-9,11,16-18H,2H2,1H3
• InChIKey: FIGBCBGMUIGJBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-5-(6-methyl-9H-purin-9-yl)oxolane-3,4-diol
• IUPAC Traditional name: 2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol
• Synonyms: 6-Methyl-9-(1-β-D-ribofuranosyl)purine; 6-Methylpurine riboside

Database IDs

• CAS Number: 14675-48-0
• PubChem SID: 162225961
• PubChem CID: 265510

CALCULATED PROPERTIES

• Acid pKa: 12.454004
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.7472489
• LogD (pH = 7.4): -1.7254149
• Log P: -1.7251253
• Molar Refractivity: 62.7732 cm^3
• Polarizability: 25.12766 Å^3
• Polar Surface Area: 113.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges