[(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C9H14N2O11P2S — CID 16733813

IUPAC[(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1cc(P(O)(O)=S)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H14N2O11P2S/c12-4-1-5(23(16,17)25)11(9(15)10-4)8-7(14)6(13)3(22-8)2-21-24(18,19)20/h1,3,6-8,13-14H,2H2,(H,10,12,15)(H2,16,17,25)(H2,18,19,20)/t3-,6-,7-,8-/m1/s1
InChIKeyMEDXJHXAVQWNAN-YXZULKJRSA-N
MW420.23 g/mol
LogP-3.82
Rot. Bonds5

About [(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 16733813) has the molecular formula C9H14N2O11P2S and a molecular weight of 420.23 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID16733813
Molecular FormulaC9H14N2O11P2S
Molecular Weight420.23 g/mol
Exact Mass419.98
IUPAC Name[(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1cc(P(O)(O)=S)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C9H14N2O11P2S/c12-4-1-5(23(16,17)25)11(9(15)10-4)8-7(14)6(13)3(22-8)2-21-24(18,19)20/h1,3,6-8,13-14H,2H2,(H,10,12,15)(H2,16,17,25)(H2,18,19,20)/t3-,6-,7-,8-/m1/s1
InChIKeyMEDXJHXAVQWNAN-YXZULKJRSA-N
XLogP-3.82
TPSA211.77 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.23
LogP ≤ 5-3.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(6-cyano-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 118205163
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
azane;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 174951167
Uridine 5'-monophosphate, disodium salt
CID 123134060
dipotassium;[(2S,3R,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 174705830
tetrasodium;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 173290744
trisodium;3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
CID 162679357
1-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-6-methylsulfanylpyrimidine-2,4-dione
CID 45104742
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90161209
N,N-diethylethanamine;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11654773
[(2R,4S,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 118039497

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 16733813) is [(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=c1cc(P(O)(O)=S)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is MEDXJHXAVQWNAN-YXZULKJRSA-N. The full InChI is InChI=1S/C9H14N2O11P2S/c12-4-1-5(23(16,17)25)11(9(15)10-4)8-7(14)6(13)3(22-8)2-21-24(18,19)20/h1,3,6-8,13-14H,2H2,(H,10,12,15)(H2,16,17,25)(H2,18,19,20)/t3-,6-,7-,8-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 420.23 g/mol, XLogP of -3.82, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-dihydroxyphosphinothioyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 16733813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).