trisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate

C10H10N2Na3O11P — CID 162679357

IUPACtrisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
SMILESO=C([O-])c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C10H13N2O11P.3Na/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21;;;/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21);;;/q;3*+1/p-3/t4-,6-,7-,8-;;;/m1.../s1
InChIKeyIESMRAGOMHGJFC-LLWADOMFSA-K
MW434.14 g/mol
LogP-14.62
Rot. Bonds5

About trisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate

trisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate (PubChem CID 162679357) has the molecular formula C10H10N2Na3O11P and a molecular weight of 434.14 g/mol. Its IUPAC name is trisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nametrisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
PubChem CID162679357
Molecular FormulaC10H10N2Na3O11P
Molecular Weight434.14 g/mol
Exact Mass433.97
IUPAC Nametrisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
SMILESO=C([O-])c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C10H13N2O11P.3Na/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21;;;/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21);;;/q;3*+1/p-3/t4-,6-,7-,8-;;;/m1.../s1
InChIKeyIESMRAGOMHGJFC-LLWADOMFSA-K
XLogP-14.62
TPSA217.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.14
LogP ≤ 5-14.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[(2R,3S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid
CID 158907779
3-[(2R,4R,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid
CID 159223307
[(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 16733813
[(2R,3R,4R,5R)-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 118205163
1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione
CID 45104742
3-[(2R,3R,4S,5R)-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid
CID 175696661
sodium [(2S,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 44659300
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845
disodium;[3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263511
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]imidazole-4-carboxylate
CID 24916886
dilithium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;hydron
CID 76969874
tetrasodium;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 173290744

Frequently Asked Questions

What is the IUPAC name of trisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate?
The IUPAC name of trisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate (CID 162679357) is trisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate.
What is the SMILES notation for trisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate?
The canonical SMILES for trisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate is O=C([O-])c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate?
The InChIKey is IESMRAGOMHGJFC-LLWADOMFSA-K. The full InChI is InChI=1S/C10H13N2O11P.3Na/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21;;;/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21);;;/q;3*+1/p-3/t4-,6-,7-,8-;;;/m1.../s1.
What are the key properties of trisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate?
trisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate has a molecular weight of 434.14 g/mol, XLogP of -14.62, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate is sourced from PubChem (CID 162679357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).