1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C15H23N2O7P — CID 90371282

IUPAC1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(/C=C/[C@@H]1C[C@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OCC
InChIInChI=1S/C15H23N2O7P/c1-4-22-25(21,23-5-2)7-6-11-8-12(18)14(24-11)17-9-10(3)13(19)16-15(17)20/h6-7,9,11-12,14,18H,4-5,8H2,1-3H3,(H,16,19,20)/b7-6+/t11-,12+,14-/m1/s1
InChIKeyUXRNNKGPSXBNNC-MEERCUOESA-N
MW374.33 g/mol
LogP1.27
Rot. Bonds7

About 1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 90371282) has the molecular formula C15H23N2O7P and a molecular weight of 374.33 g/mol. Its IUPAC name is 1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID90371282
Molecular FormulaC15H23N2O7P
Molecular Weight374.33 g/mol
Exact Mass374.12
IUPAC Name1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(/C=C/[C@@H]1C[C@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OCC
InChIInChI=1S/C15H23N2O7P/c1-4-22-25(21,23-5-2)7-6-11-8-12(18)14(24-11)17-9-10(3)13(19)16-15(17)20/h6-7,9,11-12,14,18H,4-5,8H2,1-3H3,(H,16,19,20)/b7-6+/t11-,12+,14-/m1/s1
InChIKeyUXRNNKGPSXBNNC-MEERCUOESA-N
XLogP1.27
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R,5S)-5-(diethoxyphosphorylmethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 90704057
1-[(E)-2-diethoxyphosphorylethenyl]-5-methylpyrimidine-2,4-dione
CID 5470771
1-[(2R,3R,4S,5R)-5-(2-diethoxyphosphoryl-2,2-difluoroethyl)-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880807
1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 162358254
1-[(2R,4S,5S)-5-ethoxy-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15227901
[(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
[(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
1-[(2R,3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22853714
bis[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hydrogen phosphate
CID 3035025
CID 18531019
CID 18531019
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 91827845

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 90371282) is 1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is CCOP(=O)(/C=C/[C@@H]1C[C@H](O)[C@H](n2cc(C)c(=O)[nH]c2=O)O1)OCC.
What is the InChIKey of 1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is UXRNNKGPSXBNNC-MEERCUOESA-N. The full InChI is InChI=1S/C15H23N2O7P/c1-4-22-25(21,23-5-2)7-6-11-8-12(18)14(24-11)17-9-10(3)13(19)16-15(17)20/h6-7,9,11-12,14,18H,4-5,8H2,1-3H3,(H,16,19,20)/b7-6+/t11-,12+,14-/m1/s1.
What are the key properties of 1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 374.33 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5S)-5-[(E)-2-diethoxyphosphorylethenyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 90371282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).