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9H-Purine,6-chloro-9-ribofuranosyl-(CAS No. 2004-06-0)

9H-Purine,6-chloro-9-ribofuranosyl- C10H11ClN4O4 (cas 2004-06-0) Molecular Structure

2004-06-0 Structure

Identification and Related Records

【Name】
9H-Purine,6-chloro-9-ribofuranosyl-
【Iupac name】
(2R,3R,4S,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
【CAS Registry number】
2004-06-0
【Synonyms】
6-Chloropurineribonucleoside
6-chloro-9-(β-D-ribofuranosyl)-9H-purine
(2R,3R,4S,5R)-2-(6-Chloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydro-3,4-furandiol
6-Chloro-9-(β-D-ribofuranosyl)-9H-purine
9H-purine, 6-chloro-9-(β-d-ribofuranosyl)-
【EINECS(EC#)】
217-904-8
【Molecular Formula】
C10H11ClN4O4 (Products with the same molecular formula)
【Molecular Weight】
286.67174
【Inchi】
InChI=1S/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10-/m1/s1
【InChIKey】
XHRJGHCQQPETRH-KQYNXXCUSA-N
【Canonical SMILES】
C1=NC2=C(C(=N1)Cl)N=CN2C3C(C(C(O3)CO)O)O
【Isomers smiles】
C1=NC2=C(C(=N1)Cl)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
【MOL File】
2004-06-0.mol

Chemical and Physical Properties

【Appearance】
Colorless crystalline powder
【Density】
2.03 g/cm3
【Melting Point】
161-163 oC
【Boiling Point】
614.8 °C at 760 mmHg
【Refractive Index】
-45 ° (C=0.8, H2O)
【Flash Point】
325.6 °C
【Water】
Readily soluble in DMSO (20 mg/ ml-clear, colorless solution), methanol (5 mg/ml-clear, colorless solution), water
【Solubilities】
Readily soluble in DMSO (20 mg/ ml-clear, colorless solution), methanol (5 mg/ml-clear, colorless solution), water
【Stability】
Stable under normal temperatures and pressures.
【Storage temp】
2-8°C
【Computed Properties】
Molecular Weight:286.67174 [g/mol]
Molecular Formula:C10H11ClN4O4
XLogP3:0.3
H-Bond Donor:3
H-Bond Acceptor:4
Rotatable Bond Count:2
Exact Mass:286.046883
MonoIsotopic Mass:286.046883
Topological Polar Surface Area:114
Heavy Atom Count:19
Formal Charge:0
Complexity:339
Isotope Atom Count:0
Defined Atom Stereocenter Count:4
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Donor Count:3
Feature 3D Cation Count:2
Feature 3D Ring Count:3
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:15

Safety and Handling

【Hazard Codes】
Xi
【Risk Statements】
R36/37/38
【Safety Statements 】
S22;S24/25
【Hazard Note】

Irritant

Supplier Location

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