[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate

C16H16N2O6 — CID 14260321

IUPAC[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2ccc(=O)[nH]c2=O)CC1O)c1ccccc1
InChIInChI=1S/C16H16N2O6/c19-11-8-14(18-7-6-13(20)17-16(18)22)24-12(11)9-23-15(21)10-4-2-1-3-5-10/h1-7,11-12,14,19H,8-9H2,(H,17,20,22)
InChIKeyYZQWECMAHIKEMU-UHFFFAOYSA-N
MW332.31 g/mol
LogP0.04
Rot. Bonds4

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

[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 14260321) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID14260321
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2ccc(=O)[nH]c2=O)CC1O)c1ccccc1
InChIInChI=1S/C16H16N2O6/c19-11-8-14(18-7-6-13(20)17-16(18)22)24-12(11)9-23-15(21)10-4-2-1-3-5-10/h1-7,11-12,14,19H,8-9H2,(H,17,20,22)
InChIKeyYZQWECMAHIKEMU-UHFFFAOYSA-N
XLogP0.04
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl benzoate
CID 96884537
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate
CID 70535707
1-[(2R,4S,5R)-4-hydroxy-5-(sulfanyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 18396706
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 57011144
1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22837617
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate
CID 58817189
[(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
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
CID 67175751
[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 98508069
[(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 99722138
[(2S,3S,4R,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 98607207

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate (CID 14260321) is [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate is O=C(OCC1OC(n2ccc(=O)[nH]c2=O)CC1O)c1ccccc1.
What is the InChIKey of [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is YZQWECMAHIKEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c19-11-8-14(18-7-6-13(20)17-16(18)22)24-12(11)9-23-15(21)10-4-2-1-3-5-10/h1-7,11-12,14,19H,8-9H2,(H,17,20,22).
What are the key properties of [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate?
[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 332.31 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 14260321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).