(2R,3S,5R)-5-(6-chloro-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

• ChemBase ID: 131434
• Molecular Formular: C10H11ClN4O3
• Molecular Mass: 270.67234
• Monoisotopic Mass: 270.05196791
• SMILES: c1nc2c(c(n1)Cl)ncn2[C@H]1C[C@@H]([C@H](O1)CO)O
• Canonical SMILES: OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2Cl
• InChI: InChI=1S/C10H11ClN4O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2/t5-,6+,7+/m0/s1
• InChIKey: PGEULCIODBNODW-RRKCRQDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,5R)-5-(6-chloro-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
• IUPAC Traditional name: (2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
• Synonyms: 6-Chloropurine 2′-deoxyriboside

Database IDs

• CAS Number: 4594-45-0
• MDL Number: MFCD00083282
• PubChem SID: 162225712
• PubChem CID: 10849690

CALCULATED PROPERTIES

• Acid pKa: 13.886744
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.13178515
• LogD (pH = 7.4): -0.13163756
• Log P: -0.13163553
• Molar Refractivity: 62.5371 cm^3
• Polarizability: 24.735064 Å^3
• Polar Surface Area: 93.29 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: 23/24/25-36/37/38
• Safety Statements: 22-26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: -20°C