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29123-25-9 | 4(1H)-Pyrimidinone, 2,3-dihydro-1-(5-O-phosphono-β-D-ribofuranosyl)-2-thioxo-
CAS No: 29123-25-9 Catalog No: AG002XEW MDL No:
Product Description
Catalog Number:
AG002XEW
Chemical Name:
4(1H)-Pyrimidinone, 2,3-dihydro-1-(5-O-phosphono-β-D-ribofuranosyl)-2-thioxo-
CAS Number:
29123-25-9
Molecular Formula:
C9H13N2O8PS
Molecular Weight:
340.2469
IUPAC Name:
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
InChI:
InChI=1S/C9H13N2O8PS/c12-5-1-2-11(9(21)10-5)8-7(14)6(13)4(19-8)3-18-20(15,16)17/h1-2,4,6-8,13-14H,3H2,(H,10,12,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
InChI Key:
OEUXFECIJDETRF-XVFCMESISA-N
SMILES:
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=S)COP(=O)(O)O
Properties
Complexity:
522
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
340.013g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
340.243g/mol
Monoisotopic Mass:
340.013g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
181A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-3
Literature
| Title | Journal |
|---|---|
| Synthesis and structure-activity relationships of uracil nucleotide derivatives and analogues as agonists at human P2Y2, P2Y4, and P2Y6 receptors. | Journal of medicinal chemistry 20061130 |
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