2-(6-amino-9H-purin-9-yl)-5-{[(2-methylpropyl)sulfanyl]methyl}oxolane-3,4-diol

• ChemBase ID: 131518
• Molecular Formular: C14H21N5O3S
• Molecular Mass: 339.41324
• Monoisotopic Mass: 339.13651056
• SMILES: CC(C)CSCC1C(C(C(O1)n1cnc2c1ncnc2N)O)O
• Canonical SMILES: CC(CSCC1OC(C(C1O)O)n1cnc2c1ncnc2N)C
• InChI: InChI=1S/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)
• InChIKey: JDDUQGRUPLKDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-9H-purin-9-yl)-5-{[(2-methylpropyl)sulfanyl]methyl}oxolane-3,4-diol
• IUPAC Traditional name: 2-(6-aminopurin-9-yl)-5-{[(2-methylpropyl)sulfanyl]methyl}oxolane-3,4-diol
• Synonyms: 5′-Deoxy-5′-S-isobutylthioadenosine; 5′-S-(2-Methylpropyl)-5′-thioadenosine; 5′-Isobutylthio-5′-deoxyadenosine

Database IDs

• CAS Number: 35899-54-8
• MDL Number: MFCD00056008
• PubChem SID: 162225796
• PubChem CID: 4034740

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.4718275
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.41687512
• LogD (pH = 7.4): 0.5303666
• Log P: 0.5320325
• Molar Refractivity: 87.8226 cm^3
• Polarizability: 34.23664 Å^3
• Polar Surface Area: 119.31 Å^2

PROPERTIES

Safety Information

• German water hazard class: 3