[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate

C24H22N2O8 — CID 169189332

IUPAC[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
SMILESCO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C24H22N2O8/c1-32-20-19(34-23(30)16-10-6-3-7-11-16)17(14-27)33-22(20)25-13-12-18(28)26(24(25)31)21(29)15-8-4-2-5-9-15/h2-13,17,19-20,22,27H,14H2,1H3/t17-,19-,20-,22-/m1/s1
InChIKeyVFWISJAKKFGKLH-JWUVWSEFSA-N
MW466.45 g/mol
LogP0.83
Rot. Bonds6

About [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate

[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate (PubChem CID 169189332) has the molecular formula C24H22N2O8 and a molecular weight of 466.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
PubChem CID169189332
Molecular FormulaC24H22N2O8
Molecular Weight466.45 g/mol
Exact Mass466.14
IUPAC Name[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
SMILESCO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C24H22N2O8/c1-32-20-19(34-23(30)16-10-6-3-7-11-16)17(14-27)33-22(20)25-13-12-18(28)26(24(25)31)21(29)15-8-4-2-5-9-15/h2-13,17,19-20,22,27H,14H2,1H3/t17-,19-,20-,22-/m1/s1
InChIKeyVFWISJAKKFGKLH-JWUVWSEFSA-N
XLogP0.83
TPSA126.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[3-(4-fluorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 4-fluorobenzoate
CID 100678580
[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-4-benzoyloxy-2-[[[diethoxyphosphorylmethyl(ethoxy)phosphoryl]methyl-methoxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 11961490
3-benzoyl-1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171776092
[(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 23255466
3-benzoyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59718464
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-(4-methoxybenzoyl)pyrimidine-2,4-dione
CID 57003307
[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-[3-(2,4-dichlorobenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl 2,4-dichlorobenzoate
CID 100824102
3-benzoyl-1-[(2R,3R,4R,5R)-3-[(9,10-dioxoanthracen-2-yl)methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 101041200
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90839020
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate (CID 169189332) is [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate is CO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate?
The InChIKey is VFWISJAKKFGKLH-JWUVWSEFSA-N. The full InChI is InChI=1S/C24H22N2O8/c1-32-20-19(34-23(30)16-10-6-3-7-11-16)17(14-27)33-22(20)25-13-12-18(28)26(24(25)31)21(29)15-8-4-2-5-9-15/h2-13,17,19-20,22,27H,14H2,1H3/t17-,19-,20-,22-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate?
[(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate has a molecular weight of 466.45 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate is sourced from PubChem (CID 169189332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).