2-amino-4-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid

• ChemBase ID: 131191
• Molecular Formular: C14H20N6O5S
• Molecular Mass: 384.4108
• Monoisotopic Mass: 384.12158877
• SMILES: c1nc(c2c(n1)n(cn2)C1C(C(C(O1)CSCCC(C(=O)O)N)O)O)N
• Canonical SMILES: OC(=O)C(CCSCC1OC(C(C1O)O)n1cnc2c1ncnc2N)N
• InChI: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)
• InChIKey: ZJUKTBDSGOFHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid
• IUPAC Traditional name: S-adenosyl-L-homocysteine
• Synonyms: 5′-Deoxy-S-adenosyl-D-homocysteine; S-Adenosyl-D-homocysteine

Database IDs

• CAS Number: 53276-26-9
• PubChem SID: 162225469
• PubChem CID: 193

CALCULATED PROPERTIES

• Acid pKa: 1.8116996
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -4.137044
• LogD (pH = 7.4): -4.026673
• Log P: -4.0272307
• Molar Refractivity: 92.7235 cm^3
• Polarizability: 36.396317 Å^3
• Polar Surface Area: 182.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3