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115365-39-4 | Uridine, 5-(2-chloroethyl)-2'-deoxy-, 3'-(phosphonoacetate) (9CI)
CAS No: 115365-39-4 Catalog No: AG000GN0 MDL No:
Product Description
Catalog Number:
AG000GN0
Chemical Name:
Uridine, 5-(2-chloroethyl)-2'-deoxy-, 3'-(phosphonoacetate) (9CI)
CAS Number:
115365-39-4
Molecular Formula:
C13H18ClN2O9P
Molecular Weight:
412.7168
IUPAC Name:
[2-[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid
InChI:
InChI=1S/C13H18ClN2O9P/c14-2-1-7-4-16(13(20)15-12(7)19)10-3-8(9(5-17)24-10)25-11(18)6-26(21,22)23/h4,8-10,17H,1-3,5-6H2,(H,15,19,20)(H2,21,22,23)/t8-,9+,10+/m0/s1
InChI Key:
OKQHEFIKAHQSLL-IVZWLZJFSA-N
SMILES:
ClCCc1cn([C@H]2C[C@@H]([C@H](O2)CO)OC(=O)CP(=O)(O)O)c(=O)[nH]c1=O
Properties
Complexity:
664
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
412.044g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
412.716g/mol
Monoisotopic Mass:
412.044g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
163A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2
Literature
| Title | Journal |
|---|---|
| Phosphonoformate and phosphonoacetate derivatives of 5-substituted 2'-deoxyuridines: synthesis and antiviral activity. | Journal of medicinal chemistry 19880901 |
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