[(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate

C16H18N2O7 — CID 7044802

IUPAC[(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate
SMILESO=C(OC[C@@H](CO)O[C@@H](CO)n1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C16H18N2O7/c19-8-12(10-24-15(22)11-4-2-1-3-5-11)25-14(9-20)18-7-6-13(21)17-16(18)23/h1-7,12,14,19-20H,8-10H2,(H,17,21,23)/t12-,14+/m1/s1
InChIKeyHDTLWCVZHVXBGX-OCCSQVGLSA-N
MW350.33 g/mol
LogP-0.74
Rot. Bonds8

About [(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate

[(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate (PubChem CID 7044802) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is [(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate
PubChem CID7044802
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Name[(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate
SMILESO=C(OC[C@@H](CO)O[C@@H](CO)n1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C16H18N2O7/c19-8-12(10-24-15(22)11-4-2-1-3-5-11)25-14(9-20)18-7-6-13(21)17-16(18)23/h1-7,12,14,19-20H,8-10H2,(H,17,21,23)/t12-,14+/m1/s1
InChIKeyHDTLWCVZHVXBGX-OCCSQVGLSA-N
XLogP-0.74
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate
CID 166684380
[2-(2,4-dioxopyrimidin-1-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 160757175
1-[2-hydroxy-1-[(2R)-1-hydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 160757174
1-[(1R)-1-[(2R)-1-fluoro-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 155149316
2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate
CID 151246005
[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 70904334
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
ethyl 2-[[[(2S)-2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]propoxy]-phenoxyphosphinothioyl]amino]-3-methylbutanoate
CID 144829046
1-[(1R)-2-hydroxy-1-[3-(hydroxymethyl)pentan-3-yloxy]ethyl]pyrimidine-2,4-dione
CID 118667648
1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione
CID 142535865
1-[1-(1-hydroxypent-4-yn-2-yloxy)ethyl]pyrimidine-2,4-dione
CID 144582240
1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione
CID 170179484

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate?
The IUPAC name of [(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate (CID 7044802) is [(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate.
What is the SMILES notation for [(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate?
The canonical SMILES for [(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate is O=C(OC[C@@H](CO)O[C@@H](CO)n1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of [(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate?
The InChIKey is HDTLWCVZHVXBGX-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H18N2O7/c19-8-12(10-24-15(22)11-4-2-1-3-5-11)25-14(9-20)18-7-6-13(21)17-16(18)23/h1-7,12,14,19-20H,8-10H2,(H,17,21,23)/t12-,14+/m1/s1.
What are the key properties of [(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate?
[(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate has a molecular weight of 350.33 g/mol, XLogP of -0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate is sourced from PubChem (CID 7044802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).