[(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C17H21N2O9P — CID 140855135

IUPAC[(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)C2O)c(=O)n1CCc1ccccc1
InChIInChI=1S/C17H21N2O9P/c20-13-7-9-19(17(23)18(13)8-6-11-4-2-1-3-5-11)16-15(22)14(21)12(28-16)10-27-29(24,25)26/h1-5,7,9,12,14-16,21-22H,6,8,10H2,(H2,24,25,26)/t12-,14+,15?,16-/m1/s1
InChIKeyKWZICANOUHFNEP-DJFRYGSHSA-N
MW428.33 g/mol
LogP-1.02
Rot. Bonds7

About [(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 140855135) has the molecular formula C17H21N2O9P and a molecular weight of 428.33 g/mol. Its IUPAC name is [(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID140855135
Molecular FormulaC17H21N2O9P
Molecular Weight428.33 g/mol
Exact Mass428.10
IUPAC Name[(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESO=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)C2O)c(=O)n1CCc1ccccc1
InChIInChI=1S/C17H21N2O9P/c20-13-7-9-19(17(23)18(13)8-6-11-4-2-1-3-5-11)16-15(22)14(21)12(28-16)10-27-29(24,25)26/h1-5,7,9,12,14-16,21-22H,6,8,10H2,(H2,24,25,26)/t12-,14+,15?,16-/m1/s1
InChIKeyKWZICANOUHFNEP-DJFRYGSHSA-N
XLogP-1.02
TPSA160.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 147693255
[(2R,3R,5R)-3,4-dihydroxy-5-[3-[2-(2-methylphenyl)ethyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 140855146
[(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 140855177
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 154007050
[[(2R,3R,5R)-5-[3-[2-(4-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140855143
[[(2R,3R,4S,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 148945727
[(2R,3R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3R,5R)-5-[3-[2-(2-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3R,5R)-5-[3-[2-(3-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;[(2R,3R,5R)-5-[3-[2-(4-fluorophenyl)ethyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 161226724
[(2R,5R)-3,4-dihydroxy-5-[3-[(6-methyl-4-phenyl-2-pyridinyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 153318914
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-phenylmethoxy-1-pyridinyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 169434798
[[[(2R,3S,4R,5R)-5-[3-(2,2-difluoro-2-phenylethyl)-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 71549894
[[5-[2,4-dioxo-3-[(3-phenylphenyl)methyl]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphanyl] dihydrogen phosphate
CID 142312309
3-benzyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 46875386

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 140855135) is [(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)C2O)c(=O)n1CCc1ccccc1.
What is the InChIKey of [(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is KWZICANOUHFNEP-DJFRYGSHSA-N. The full InChI is InChI=1S/C17H21N2O9P/c20-13-7-9-19(17(23)18(13)8-6-11-4-2-1-3-5-11)16-15(22)14(21)12(28-16)10-27-29(24,25)26/h1-5,7,9,12,14-16,21-22H,6,8,10H2,(H2,24,25,26)/t12-,14+,15?,16-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 428.33 g/mol, XLogP of -1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-[2,4-dioxo-3-(2-phenylethyl)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 140855135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).