(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(chloromethyl)oxolane-3,4-diol hydrate

• ChemBase ID: 136717
• Molecular Formular: C10H14ClN5O4
• Molecular Mass: 303.70226
• Monoisotopic Mass: 303.07343163
• SMILES: c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)CCl)O)O)N.O
• Canonical SMILES: ClC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N.O
• InChI: InChI=1S/C10H12ClN5O3.H2O/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16;/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14);1H2/t4-,6-,7-,10-;/m1./s1
• InChIKey: XFACRIDKAAYORV-MCDZGGTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(chloromethyl)oxolane-3,4-diol hydrate
• IUPAC Traditional name: 5'-chloro-5'-deoxyadenosine hydrate
• Synonyms: 5′-Chloro-5′-deoxyadenosine hydrate; 5′-氯-5′-脱氧腺苷 水合物

Database IDs

• CAS Number: 698999-09-6
• MDL Number: MFCD03427103
• PubChem SID: 162230987; 24879036
• PubChem CID: 16217084

CALCULATED PROPERTIES

• Acid pKa: 12.468032
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.85152686
• LogD (pH = 7.4): -0.7380379
• Log P: -0.736372
• Molar Refractivity: 66.2466 cm^3
• Polarizability: 25.768105 Å^3
• Polar Surface Area: 119.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -32°, c = 1 in H2O

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H12ClN5O3 · xH2O