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

• ChemBase ID: 148179
• Molecular Formular: C20H26Cl2N10O9
• Molecular Mass: 621.38804
• Monoisotopic Mass: 620.12612782
• SMILES: c1nc2c(nc(nc2n1[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)Cl)N.c1nc2c(nc(nc2n1[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O)Cl)N.O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2N.OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2N.O
• InChI: InChI=1S/2C10H12ClN5O4.H2O/c2*11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9;/h2*2-3,5-6,9,17-19H,1H2,(H2,12,14,15);1H2/t2*3-,5-,6-,9-;/m11./s1
• InChIKey: WRURCFOLSGPTMO-IZGCVNAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((2R,3R,4S,5R)-2-(6-amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol) hydrate
• IUPAC Traditional name: bis(2-chloroadenosine) hydrate
• Synonyms: 6-Amino-2-chloropurine riboside; 2-Chloroadenosine hemihydrate; 2-氯腺嘌呤核苷; 2-氯腺苷 半水合物

Database IDs

• CAS Number: 81012-94-4
• EC Number: 205-678-3
• PubChem SID: 24888561; 162242356
• PubChem CID: 16218624

CALCULATED PROPERTIES

• Acid pKa: 12.454001
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.1824207
• LogD (pH = 7.4): -1.1824174
• Log P: -1.1824136
• Molar Refractivity: 68.6942 cm^3
• Polarizability: 26.629189 Å^3
• Polar Surface Area: 139.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 160 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H12ClN5O4 · 0.5H2O

DETAILS

Sigma Aldrich - 861863

Packaging
50 mg in glass bottle