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

C16H16N3O8P — CID 90663794

IUPAC[(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESN#Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H16N3O8P/c17-6-9-1-3-10(4-2-9)11-7-19(16(22)18-15(11)21)14-5-12(20)13(27-14)8-26-28(23,24)25/h1-4,7,12-14,20H,5,8H2,(H,18,21,22)(H2,23,24,25)/t12-,13+,14+/m0/s1
InChIKeyHDOUTIGHYBDMMB-BFHYXJOUSA-N
MW409.29 g/mol
LogP-0.17
Rot. Bonds5

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

[(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 90663794) has the molecular formula C16H16N3O8P and a molecular weight of 409.29 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID90663794
Molecular FormulaC16H16N3O8P
Molecular Weight409.29 g/mol
Exact Mass409.07
IUPAC Name[(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESN#Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C16H16N3O8P/c17-6-9-1-3-10(4-2-9)11-7-19(16(22)18-15(11)21)14-5-12(20)13(27-14)8-26-28(23,24)25/h1-4,7,12-14,20H,5,8H2,(H,18,21,22)(H2,23,24,25)/t12-,13+,14+/m0/s1
InChIKeyHDOUTIGHYBDMMB-BFHYXJOUSA-N
XLogP-0.17
TPSA174.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-[2,4-dioxo-5-(4-phenylmethoxyphenyl)pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90663791
[(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
[(2S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 133126478
1-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 162821765
CID 18531019
CID 18531019
[(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
hydroxymethyl-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 10382350
[(2R,3S,5R)-5-[5-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90663251
2,2-dimethylpropane-1,3-diol;[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 67605340
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
[[(2R,3S,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177453742

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 90663794) is [(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is N#Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of [(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is HDOUTIGHYBDMMB-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H16N3O8P/c17-6-9-1-3-10(4-2-9)11-7-19(16(22)18-15(11)21)14-5-12(20)13(27-14)8-26-28(23,24)25/h1-4,7,12-14,20H,5,8H2,(H,18,21,22)(H2,23,24,25)/t12-,13+,14+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 409.29 g/mol, XLogP of -0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[5-(4-cyanophenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 90663794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).