[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 138778
• Molecular Formular: C17H19N5O6S
• Molecular Mass: 421.42766
• Monoisotopic Mass: 421.10560435
• SMILES: Cc1ccc(cc1)S(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)O
• Canonical SMILES: O[C@@H]1[C@@H](COS(=O)(=O)c2ccc(cc2)C)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C17H19N5O6S/c1-9-2-4-10(5-3-9)29(25,26)27-6-11-13(23)14(24)17(28-11)22-8-21-12-15(18)19-7-20-16(12)22/h2-5,7-8,11,13-14,17,23-24H,6H2,1H3,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1
• InChIKey: CAXLRAROZXYOHH-LSCFUAHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
• Synonyms: 5′-O-p-Toluenesulfonyladenosine; Adenosine 5′-tosylate; 5′-Tosyladenosine; 5′-O-对甲苯磺酰基腺苷; 腺苷-5′-甲苯磺酸酯; 5′-对甲苯磺酸腺苷

Database IDs

• CAS Number: 5135-30-8
• MDL Number: MFCD00005751
• PubChem SID: 162233029
• PubChem CID: 2724351

CALCULATED PROPERTIES

• Acid pKa: 12.456077
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.3579922
• LogD (pH = 7.4): 0.47148186
• Log P: 0.47314784
• Molar Refractivity: 101.1383 cm^3
• Polarizability: 40.096695 Å^3
• Polar Surface Area: 162.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: ≥99%
• Empirical Formula (Hill Notation): C17H19N5O6S