[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate

C17H18N2O6 — CID 58817189

IUPAC[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate
SMILESCC1C(O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C17H18N2O6/c1-10-12(9-24-16(22)11-5-3-2-4-6-11)25-15(14(10)21)19-8-7-13(20)18-17(19)23/h2-8,10,12,14-15,21H,9H2,1H3,(H,18,20,23)/t10?,12-,14?,15-/m0/s1
InChIKeyCHJVKHSWRSTWLI-QUSRPSRYSA-N
MW346.34 g/mol
LogP0.29
Rot. Bonds4

About [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate

[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate (PubChem CID 58817189) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate
PubChem CID58817189
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate
SMILESCC1C(O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C17H18N2O6/c1-10-12(9-24-16(22)11-5-3-2-4-6-11)25-15(14(10)21)19-8-7-13(20)18-17(19)23/h2-8,10,12,14-15,21H,9H2,1H3,(H,18,20,23)/t10?,12-,14?,15-/m0/s1
InChIKeyCHJVKHSWRSTWLI-QUSRPSRYSA-N
XLogP0.29
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
CID 67175751
[(2S,3S,4R,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 98607207
[(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 99722138
[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 98508069
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 175677161
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90839020
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate
CID 67438186
[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11560059
[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl benzoate
CID 96884537

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate (CID 58817189) is [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate is CC1C(O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate?
The InChIKey is CHJVKHSWRSTWLI-QUSRPSRYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-10-12(9-24-16(22)11-5-3-2-4-6-11)25-15(14(10)21)19-8-7-13(20)18-17(19)23/h2-8,10,12,14-15,21H,9H2,1H3,(H,18,20,23)/t10?,12-,14?,15-/m0/s1.
What are the key properties of [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate?
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate has a molecular weight of 346.34 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 58817189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).