(2S,3S,4R,5S)-2-(6-amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol hydrate

• ChemBase ID: 87876
• Molecular Formular: C10H14ClN5O5
• Molecular Mass: 319.70166
• Monoisotopic Mass: 319.06834625
• SMILES: n1(c2c(c(nc(n2)Cl)N)nc1)[C@H]1O[C@@H](CO)[C@@H]([C@@H]1O)O.O
• Canonical SMILES: OC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1cnc2c1nc(Cl)nc2N.O
• InChI: InChI=1S/C10H12ClN5O4.H2O/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15);1H2/t3-,5-,6-,9-;/m0./s1
• InChIKey: CSVJEVDOHIWPDO-WSEYOFOESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5S)-2-(6-amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol hydrate
• IUPAC Traditional name: (2S,3S,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol hydrate
• Synonyms: 2-CADO; 2-Chloroadenosine hemihydrate

Database IDs

• CAS Number: 81012-94-4
• MDL Number: MFCD00149351
• PubChem SID: 162074916
• PubChem CID: 71299529

CALCULATED PROPERTIES

• Acid pKa: 12.454001
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.2376329
• LogD (pH = 7.4): -1.1831709
• Log P: -1.1824136
• Molar Refractivity: 68.6942 cm^3
• Polarizability: 26.629189 Å^3
• Polar Surface Area: 139.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-188°C

Safety Information

• Storage Warning: Harmful

DETAILS

Apollo Scientific Ltd - OR3640T

A selective A1 adenosine receptor agonist.