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

C17H18N2O7 — CID 67175751

IUPAC[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
SMILESCOC1C(O)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H18N2O7/c1-24-14-13(21)11(9-25-16(22)10-5-3-2-4-6-10)26-15(14)19-8-7-12(20)18-17(19)23/h2-8,11,13-15,21H,9H2,1H3,(H,18,20,23)/t11-,13?,14?,15-/m0/s1
InChIKeyGGIYXBKMZDRNTO-LLGZUXRYSA-N
MW362.34 g/mol
LogP-0.33
Rot. Bonds5

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

[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate (PubChem CID 67175751) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is [(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
PubChem CID67175751
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
SMILESCOC1C(O)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H18N2O7/c1-24-14-13(21)11(9-25-16(22)10-5-3-2-4-6-10)26-15(14)19-8-7-12(20)18-17(19)23/h2-8,11,13-15,21H,9H2,1H3,(H,18,20,23)/t11-,13?,14?,15-/m0/s1
InChIKeyGGIYXBKMZDRNTO-LLGZUXRYSA-N
XLogP-0.33
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate
CID 58817189
[(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
[(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
[(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)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-[3-oxo-3-(2,2,2-trifluoroethoxy)propoxy]oxolan-2-yl]methyl benzoate
CID 67438186
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
2-[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy]isoindole-1,3-dione
CID 177280083
[(2S,3S,4S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167713224
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 3274683
1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 164958906

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate (CID 67175751) is [(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate is COC1C(O)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate?
The InChIKey is GGIYXBKMZDRNTO-LLGZUXRYSA-N. The full InChI is InChI=1S/C17H18N2O7/c1-24-14-13(21)11(9-25-16(22)10-5-3-2-4-6-10)26-15(14)19-8-7-12(20)18-17(19)23/h2-8,11,13-15,21H,9H2,1H3,(H,18,20,23)/t11-,13?,14?,15-/m0/s1.
What are the key properties of [(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate?
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate has a molecular weight of 362.34 g/mol, XLogP of -0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 67175751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).