[5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 153515
• Molecular Formular: C17H19N5O5S
• Molecular Mass: 405.42826
• Monoisotopic Mass: 405.11068973
• SMILES: Cc1ccc(cc1)S(=O)(=O)OCC1C(CC(O1)n1cnc2c1ncnc2N)O
• Canonical SMILES: OC1CC(OC1COS(=O)(=O)c1ccc(cc1)C)n1cnc2c1ncnc2N
• InChI: InChI=1S/C17H19N5O5S/c1-10-2-4-11(5-3-10)28(24,25)26-7-13-12(23)6-14(27-13)22-9-21-15-16(18)19-8-20-17(15)22/h2-5,8-9,12-14,23H,6-7H2,1H3,(H2,18,19,20)
• InChIKey: JBDNXJYWAILXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: [5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
• Synonyms: 5′-O-Tosyl-2′-deoxyadenosine; 2′-Deoxyadenosine 5′-p-toluenesulfonate

Database IDs

• CAS Number: 6698-29-9
• PubChem SID: 162247654
• PubChem CID: 1842

CALCULATED PROPERTIES

• Acid pKa: 13.978831
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.255636
• LogD (pH = 7.4): 1.3720742
• Log P: 1.3737859
• Molar Refractivity: 99.6276 cm^3
• Polarizability: 39.424217 Å^3
• Polar Surface Area: 142.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥85% (HPLC)
• Empirical Formula (Hill Notation): C17H19N5O5S