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

• ChemBase ID: 133145
• Molecular Formular: C13H18N6O5S
• Molecular Mass: 370.38422
• Monoisotopic Mass: 370.10593871
• SMILES: c1nc(c2c(n1)n(cn2)C1C(C(C(O1)CSCC(C(=O)O)N)O)O)N
• Canonical SMILES: OC(=O)C(CSCC1OC(C(C1O)O)n1cnc2c1ncnc2N)N
• InChI: InChI=1S/C13H18N6O5S/c14-5(13(22)23)1-25-2-6-8(20)9(21)12(24-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,1-2,14H2,(H,22,23)(H2,15,16,17)
• InChIKey: RVFHZLGRQFCOKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfanyl)propanoic acid
• Synonyms: S-(5′-Adenosyl)-L-cysteine

Database IDs

• CAS Number: 35899-53-7
• MDL Number: MFCD00056007
• PubChem SID: 162227422; 24891275
• PubChem CID: 3573837

CALCULATED PROPERTIES

• Acid pKa: 1.8761224
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -4.352728
• LogD (pH = 7.4): -4.24648
• Log P: -4.2445307
• Molar Refractivity: 88.0121 cm^3
• Polarizability: 34.576042 Å^3
• Polar Surface Area: 182.63 Å^2
• Rotatable Bonds: 6
• 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