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116455-16-4 | Phosphonic acid, P-[[2-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)ethoxy]methyl]-
CAS No: 116455-16-4 Catalog No: AG000CK6 MDL No:
Product Description
Catalog Number:
AG000CK6
Chemical Name:
Phosphonic acid, P-[[2-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)ethoxy]methyl]-
CAS Number:
116455-16-4
Molecular Formula:
C8H13N2O6P
Molecular Weight:
264.1724
IUPAC Name:
2-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxymethylphosphonic acid
InChI:
InChI=1S/C8H13N2O6P/c1-6-4-10(8(12)9-7(6)11)2-3-16-5-17(13,14)15/h4H,2-3,5H2,1H3,(H,9,11,12)(H2,13,14,15)
InChI Key:
RCQMOSJJIVCPJO-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(=O)n(cc1C)CCOCP(=O)(O)O
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
264.051g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
264.174g/mol
Monoisotopic Mass:
264.051g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.4
Literature
| Title | Journal |
|---|---|
| Structural diversity of nucleoside phosphonic acids as a key factor in the discovery of potent inhibitors of rat T-cell lymphoma thymidine phosphorylase. | Bioorganic & medicinal chemistry letters 20100201 |
| Syntheses of N3-substituted thymine acyclic nucleoside phosphonates and a comparison of their inhibitory effect towards thymidine phosphorylase. | Bioorganic & medicinal chemistry letters 20080215 |
| Phosphonylmethoxyethyl purine derivatives, a new class of anti-human immunodeficiency virus agents. | Antimicrobial agents and chemotherapy 19880701 |
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