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1175-34-4 | 2,4(1H,3H)-Pyrimidinedione, 5-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-β-D-ribofuranosyl]-
CAS No: 1175-34-4 Catalog No: AG000EDJ MDL No:
Product Description
Catalog Number:
AG000EDJ
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 5-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-β-D-ribofuranosyl]-
CAS Number:
1175-34-4
Molecular Formula:
C9H15N2O15P3
Molecular Weight:
484.1411
IUPAC Name:
[[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
InChI:
InChI=1S/C9H15N2O15P3/c12-5-4(2-23-28(19,20)26-29(21,22)25-27(16,17)18)24-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H,19,20)(H,21,22)(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1
InChI Key:
VEWJOCYCKIZKKV-GBNDHIKLSA-N
SMILES:
O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)c1c[nH]c(=O)[nH]c1=O
Properties
Complexity:
852
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
483.969g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
484.139g/mol
Monoisotopic Mass:
483.969g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
268A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-6.6
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