[(2R,3S,5R)-5-[5-[2-[3-(4-cyanobenzoyl)phenyl]ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C25H20N3O9P — CID 101210963

IUPAC[(2R,3S,5R)-5-[5-[2-[3-(4-cyanobenzoyl)phenyl]ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESN#Cc1ccc(C(=O)c2cccc(C#Cc3cn([C@H]4C[C@H](O)[C@@H](COP(=O)(O)O)O4)c(=O)[nH]c3=O)c2)cc1
InChIInChI=1S/C25H20N3O9P/c26-12-16-5-7-17(8-6-16)23(30)18-3-1-2-15(10-18)4-9-19-13-28(25(32)27-24(19)31)22-11-20(29)21(37-22)14-36-38(33,34)35/h1-3,5-8,10,13,20-22,29H,11,14H2,(H,27,31,32)(H2,33,34,35)/t20-,21+,22+/m0/s1
InChIKeyOCJXFLMBNYZLTG-BHDDXSALSA-N
MW537.42 g/mol
LogP0.80
Rot. Bonds6

About [(2R,3S,5R)-5-[5-[2-[3-(4-cyanobenzoyl)phenyl]ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-[5-[2-[3-(4-cyanobenzoyl)phenyl]ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 101210963) has the molecular formula C25H20N3O9P and a molecular weight of 537.42 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[5-[2-[3-(4-cyanobenzoyl)phenyl]ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[5-[2-[3-(4-cyanobenzoyl)phenyl]ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID101210963
Molecular FormulaC25H20N3O9P
Molecular Weight537.42 g/mol
Exact Mass537.09
IUPAC Name[(2R,3S,5R)-5-[5-[2-[3-(4-cyanobenzoyl)phenyl]ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESN#Cc1ccc(C(=O)c2cccc(C#Cc3cn([C@H]4C[C@H](O)[C@@H](COP(=O)(O)O)O4)c(=O)[nH]c3=O)c2)cc1
InChIInChI=1S/C25H20N3O9P/c26-12-16-5-7-17(8-6-16)23(30)18-3-1-2-15(10-18)4-9-19-13-28(25(32)27-24(19)31)22-11-20(29)21(37-22)14-36-38(33,34)35/h1-3,5-8,10,13,20-22,29H,11,14H2,(H,27,31,32)(H2,33,34,35)/t20-,21+,22+/m0/s1
InChIKeyOCJXFLMBNYZLTG-BHDDXSALSA-N
XLogP0.80
TPSA191.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.42
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90663794
[[(2R,3S,5R)-5-[5-[2-(4-ethynylphenyl)ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 71296038
1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 162821765
[[(2R,3S,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177453742
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)pyrimidine-2,4-dione
CID 91248561
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
[(2R,3R,5R)-3-hydroxy-5-(5-(113C)methyl-2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494068
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568
CID 18531019
CID 18531019
[(2R,3S,5R)-5-[6-(3-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 56971308
dimethylphosphoryl [[5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 177295324
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate;2-methoxyacetic acid
CID 67607703

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[5-[2-[3-(4-cyanobenzoyl)phenyl]ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-[5-[2-[3-(4-cyanobenzoyl)phenyl]ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 101210963) is [(2R,3S,5R)-5-[5-[2-[3-(4-cyanobenzoyl)phenyl]ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-[5-[2-[3-(4-cyanobenzoyl)phenyl]ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-[5-[2-[3-(4-cyanobenzoyl)phenyl]ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is N#Cc1ccc(C(=O)c2cccc(C#Cc3cn([C@H]4C[C@H](O)[C@@H](COP(=O)(O)O)O4)c(=O)[nH]c3=O)c2)cc1.
What is the InChIKey of [(2R,3S,5R)-5-[5-[2-[3-(4-cyanobenzoyl)phenyl]ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is OCJXFLMBNYZLTG-BHDDXSALSA-N. The full InChI is InChI=1S/C25H20N3O9P/c26-12-16-5-7-17(8-6-16)23(30)18-3-1-2-15(10-18)4-9-19-13-28(25(32)27-24(19)31)22-11-20(29)21(37-22)14-36-38(33,34)35/h1-3,5-8,10,13,20-22,29H,11,14H2,(H,27,31,32)(H2,33,34,35)/t20-,21+,22+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[5-[2-[3-(4-cyanobenzoyl)phenyl]ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-[5-[2-[3-(4-cyanobenzoyl)phenyl]ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 537.42 g/mol, XLogP of 0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[5-[2-[3-(4-cyanobenzoyl)phenyl]ethynyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 101210963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).