[(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C17H27N2O6P — CID 58498381

IUPAC[(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)[C@@H]([C@H](C)CP(C)(C)=O)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C17H27N2O6P/c1-9-7-19(17(22)18-15(9)21)16-14(24-12(4)20)11(3)13(25-16)10(2)8-26(5,6)23/h7,10-11,13-14,16H,8H2,1-6H3,(H,18,21,22)/t10-,11-,13-,14-,16-/m1/s1
InChIKeyOEMFRKJDMPWNDB-PSDNQQDLSA-N
MW386.39 g/mol
LogP1.57
Rot. Bonds5

About [(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 58498381) has the molecular formula C17H27N2O6P and a molecular weight of 386.39 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID58498381
Molecular FormulaC17H27N2O6P
Molecular Weight386.39 g/mol
Exact Mass386.16
IUPAC Name[(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)[C@@H]([C@H](C)CP(C)(C)=O)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C17H27N2O6P/c1-9-7-19(17(22)18-15(9)21)16-14(24-12(4)20)11(3)13(25-16)10(2)8-26(5,6)23/h7,10-11,13-14,16H,8H2,1-6H3,(H,18,21,22)/t10-,11-,13-,14-,16-/m1/s1
InChIKeyOEMFRKJDMPWNDB-PSDNQQDLSA-N
XLogP1.57
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,4R,5R)-3-[hydroxy(methyl)phosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propylphosphonic acid
CID 146384358
[(2R,5R)-3,4-diacetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70861016
[(3S,5S,6R)-3,4,5-triacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 122597251
[5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 171653515
1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 162358254
1-[(2R,3R,4R,5R)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58498247
ethane;1-[5-(hydroxymethyl)-3-(2-methoxyethoxy)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 170577941
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate
CID 102246922
[(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 118149146
[(2S,5S)-3-acetyloxy-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 57495094
1-[3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propan-2-yl acetate
CID 123783861
(2S,3S,4R,5R)-4-(2-methoxyethoxy)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 89476276

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 58498381) is [(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](C)[C@@H]([C@H](C)CP(C)(C)=O)O[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is OEMFRKJDMPWNDB-PSDNQQDLSA-N. The full InChI is InChI=1S/C17H27N2O6P/c1-9-7-19(17(22)18-15(9)21)16-14(24-12(4)20)11(3)13(25-16)10(2)8-26(5,6)23/h7,10-11,13-14,16H,8H2,1-6H3,(H,18,21,22)/t10-,11-,13-,14-,16-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
[(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 386.39 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-5-[(2S)-1-dimethylphosphorylpropan-2-yl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 58498381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).