Uridine,2'-chloro-2'-deoxy-5-methyl- (9CI)(CAS No. 54898-34-9)

Details:

【Name】
Uridine,2'-chloro-2'-deoxy-5-methyl- (9CI)
【Iupac name】
1-[(2R,3R,4R,
5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-
2,4-dione
【CAS Registry number】
54898-34-9
【Synonyms】
Thymidine,2'-chloro- (7CI)
2'-Chloro-2'-deoxy-5-methyluridine
2'-Chloro-2'-deoxythymidine
2'-Deoxy-2'-chloro-5-methyluridine
NSC 529514
【Molecular Formula】
C10H13 Cl N2 O5 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C10H13ClN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)
【Canonical SMILES】
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)Cl
【Isomers smiles】
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)Cl
【MOL File】
54898-34-9.mol
Chemical and Physical Properties
【Density】
1.59g/cm3
【Refractive Index】
1.624
【Computed Properties】
Molecular Weight:276.67362 [g/mol]
Molecular Formula:C10H13ClN2O5
XLogP3:-0.9
H-Bond Donor:3
H-Bond Acceptor:5
Rotatable Bond Count:2
Tautomer Count:3
Exact Mass:276.051299
MonoIsotopic Mass:276.051299
Topological Polar Surface Area:99.1
Heavy Atom Count:18
Formal Charge:0
Complexity:413
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 Ring Count:2
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:16