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

C16H15ClN2O6 — CID 99722138

IUPAC[(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](Cl)[C@@H]1O)c1ccccc1
InChIInChI=1S/C16H15ClN2O6/c17-12-13(21)10(8-24-15(22)9-4-2-1-3-5-9)25-14(12)19-7-6-11(20)18-16(19)23/h1-7,10,12-14,21H,8H2,(H,18,20,23)/t10-,12-,13+,14-/m0/s1
InChIKeyRYHDUKPCPIZKRV-DEQVHRJGSA-N
MW366.76 g/mol
LogP0.26
Rot. Bonds4

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

[(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate (PubChem CID 99722138) has the molecular formula C16H15ClN2O6 and a molecular weight of 366.76 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
PubChem CID99722138
Molecular FormulaC16H15ClN2O6
Molecular Weight366.76 g/mol
Exact Mass366.06
IUPAC Name[(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](Cl)[C@@H]1O)c1ccccc1
InChIInChI=1S/C16H15ClN2O6/c17-12-13(21)10(8-24-15(22)9-4-2-1-3-5-9)25-14(12)19-7-6-11(20)18-16(19)23/h1-7,10,12-14,21H,8H2,(H,18,20,23)/t10-,12-,13+,14-/m0/s1
InChIKeyRYHDUKPCPIZKRV-DEQVHRJGSA-N
XLogP0.26
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 98607207
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate
CID 58817189
[(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
[(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,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 175677161
[(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
[(2S,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 11560059
[(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,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90839020
1-[(2S,3S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11783743

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate (CID 99722138) is [(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate is O=C(OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](Cl)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate?
The InChIKey is RYHDUKPCPIZKRV-DEQVHRJGSA-N. The full InChI is InChI=1S/C16H15ClN2O6/c17-12-13(21)10(8-24-15(22)9-4-2-1-3-5-9)25-14(12)19-7-6-11(20)18-16(19)23/h1-7,10,12-14,21H,8H2,(H,18,20,23)/t10-,12-,13+,14-/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate?
[(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate has a molecular weight of 366.76 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 99722138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).