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115365-28-1 | Uridine, 5-(2-bromoethenyl)-2'-deoxy-, 5'-[hydrogen (2-ethoxy-2-oxoethyl)phosphonate], (E)- (9CI)
CAS No: 115365-28-1 Catalog No: AG000GN2 MDL No:
Product Description
Catalog Number:
AG000GN2
Chemical Name:
Uridine, 5-(2-bromoethenyl)-2'-deoxy-, 5'-[hydrogen (2-ethoxy-2-oxoethyl)phosphonate], (E)- (9CI)
CAS Number:
115365-28-1
Molecular Formula:
C15H20BrN2O9P
Molecular Weight:
483.2051
IUPAC Name:
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-(2-ethoxy-2-oxoethyl)phosphinic acid
InChI:
InChI=1S/C15H20BrN2O9P/c1-2-25-13(20)8-28(23,24)26-7-11-10(19)5-12(27-11)18-6-9(3-4-16)14(21)17-15(18)22/h3-4,6,10-12,19H,2,5,7-8H2,1H3,(H,23,24)(H,17,21,22)/b4-3+/t10-,11+,12+/m0/s1
InChI Key:
SIXOXIOGMQQRCD-OYGSNPQQSA-N
SMILES:
CCOC(=O)CP(=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cc(/C=C/Br)c(=O)[nH]c1=O)O
Properties
Complexity:
741
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
1
Exact Mass:
482.009g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
483.208g/mol
Monoisotopic Mass:
482.009g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
152A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3
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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