(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(aminomethyl)oxolane-3,4-diol; 4-methylbenzene-1-sulfonic acid

• ChemBase ID: 153464
• Molecular Formular: C17H22N6O6S
• Molecular Mass: 438.45818
• Monoisotopic Mass: 438.13215345
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.c1nc(c2c(n1)n(cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)CN)O)O)N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C10H14N6O3.C7H8O3S/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16;1-6-2-4-7(5-3-6)11(8,9)10/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14);2-5H,1H3,(H,8,9,10)/t4-,6-,7-,10-;/m1./s1
• InChIKey: KEAONEXDJAQJJU-MCDZGGTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(aminomethyl)oxolane-3,4-diol; 4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: (2R,3S,4R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)oxolane-3,4-diol; toluenesulfonic acid
• Synonyms: 5′-Amino-5′-deoxyadenosine p-toluenesulfonate salt

Database IDs

• CAS Number: 81090-75-7
• MDL Number: MFCD00058132
• PubChem SID: 162247603; 24891289
• PubChem CID: 14102575

CALCULATED PROPERTIES

• Acid pKa: 12.467907
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.15755
• LogD (pH = 7.4): -3.6037726
• Log P: -2.1978457
• Molar Refractivity: 64.8531 cm^3
• Polarizability: 25.38868 Å^3
• Polar Surface Area: 145.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: >98% (TLC)
• Empirical Formula (Hill Notation): C10H14N6O3 · C7H8O3S