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117626-87-6 | 2,4(1H,3H)-Pyrimidinedione, 5-acetyl-1-[5-O-[(carboxymethyl)hydroxyphosphinyl]-β-D-arabinofuranosyl]-, disodium salt (9CI)
CAS No: 117626-87-6 Catalog No: AG000HJX MDL No:
Product Description
Catalog Number:
AG000HJX
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 5-acetyl-1-[5-O-[(carboxymethyl)hydroxyphosphinyl]-β-D-arabinofuranosyl]-, disodium salt (9CI)
CAS Number:
117626-87-6
Molecular Formula:
C13H17N2Na2O11P
Molecular Weight:
454.2342
IUPAC Name:
2-[[(2R,3S,4S,5S)-5-(3-acetyl-2-amino-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic acid
InChI:
InChI=1S/C14H21N2O10P/c1-5(17)6-2-7(14(22)16-13(6)15)12-11(21)10(20)8(26-12)3-25-27(23,24)4-9(18)19/h2,7-8,10-13,20-21H,3-4,15H2,1H3,(H,16,22)(H,18,19)(H,23,24)/t7?,8-,10-,11+,12+,13?/m1/s1
InChI Key:
ULOSGLPSXQPPRM-IXVDXIGPSA-N
SMILES:
OC(=O)CP(=O)(OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1cc(C(=O)C)c(=O)[nH]c1=O)O.[Na].[Na]
Properties
Complexity:
710
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
408.093g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
408.3g/mol
Monoisotopic Mass:
408.093g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
206A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
-6.4
Literature
| Title | Journal |
|---|---|
| Synthesis and antiviral activity of phosphonoacetic and phosphonoformic acid esters of 5-bromo-2'-deoxyuridine and related pyrimidine nucleosides and acyclonucleosides. | Journal of medicinal chemistry 19890201 |
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