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9H-Purin-2-amine,6-chloro-9-b-D-ribofuranosyl-(CAS No. 2004-07-1)

9H-Purin-2-amine,6-chloro-9-b-D-ribofuranosyl- C10H12ClN5O4 (cas 2004-07-1) Molecular Structure

2004-07-1 Structure

Identification and Related Records

【Name】
9H-Purin-2-amine,6-chloro-9-b-D-ribofuranosyl-
【Iupac name】
(2R,3R,4S,5R)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,
4-diol
【CAS Registry number】
2004-07-1
【Synonyms】
9H-Purine,2-amino-6-chloro-9-b-D-ribofuranosyl- (6CI,7CI,8CI)
2-Amino-6-chloro-9-b-D-ribofuranosylpurine
2-Amino-6-chloropurineribonucleoside
2-Amino-6-chloropurine riboside
6-Chloroguanosine
NSC 44586
【EINECS(EC#)】
217-905-3
【Molecular Formula】
C10H12ClN5O4 (Products with the same molecular formula)
【Molecular Weight】
301.69
【Inchi】
InChI=1/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)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)/t3-,5-,6-,9-/m1/s1
【Canonical SMILES】
C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(N=C2Cl)N
【Isomers smiles】
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2Cl)N
【MOL File】
2004-07-1.mol

Chemical and Physical Properties

【Appearance】
white to off-white crystalline powder
【Density】
2.19 g/cm3
【Melting Point】
166-167℃
【Boiling Point】
729.9 °C at 760 mmHg
【Vapour】
2.3E-22mmHg at 25°C
【Refractive Index】
-38 ° (C=0.1, H2O)
【Flash Point】
395.2 °C
【Solubilities】
Appearance:white to off-white crystalline powder
Transport Information: OTH
Hazard Symbols:Not regulated UN NO.
particular:particular
【Storage temp】
−20°C
【Computed Properties】
Molecular Weight:301.68638 [g/mol]
Molecular Formula:C10H12ClN5O4
XLogP3:-0.1
H-Bond Donor:4
H-Bond Acceptor:4
Rotatable Bond Count:2
Tautomer Count:3
Exact Mass:301.057782
MonoIsotopic Mass:301.057782
Topological Polar Surface Area:140
Heavy Atom Count:20
Formal Charge:0
Complexity:367
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:4
Feature 3D Cation Count:2
Feature 3D Ring Count:3
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:16

Safety and Handling

【Hazard Codes】
Not regulated UN NO.
【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25
【Hazard Note】
Irritant
【Transport】
OTH

Use and Manufacturing

【Usage】
6-Substituted purines; a novel class of inhibitors of endogenous protein degradation

Supplier Location

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