[(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate

C21H22N2O11S — CID 23255466

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COS(C)(=O)=O)O[C@H]1n1ccc(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C21H22N2O11S/c1-12(24)32-17-15(11-31-35(3,29)30)34-20(18(17)33-13(2)25)22-10-9-16(26)23(21(22)28)19(27)14-7-5-4-6-8-14/h4-10,15,17-18,20H,11H2,1-3H3/t15-,17-,18-,20-/m1/s1
InChIKeyIEOQIHPVEYSTQC-DLVXIWMQSA-N
MW510.48 g/mol
LogP-0.56
Rot. Bonds7

About [(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate (PubChem CID 23255466) has the molecular formula C21H22N2O11S and a molecular weight of 510.48 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
PubChem CID23255466
Molecular FormulaC21H22N2O11S
Molecular Weight510.48 g/mol
Exact Mass510.09
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COS(C)(=O)=O)O[C@H]1n1ccc(=O)n(C(=O)c2ccccc2)c1=O
InChIInChI=1S/C21H22N2O11S/c1-12(24)32-17-15(11-31-35(3,29)30)34-20(18(17)33-13(2)25)22-10-9-16(26)23(21(22)28)19(27)14-7-5-4-6-8-14/h4-10,15,17-18,20H,11H2,1-3H3/t15-,17-,18-,20-/m1/s1
InChIKeyIEOQIHPVEYSTQC-DLVXIWMQSA-N
XLogP-0.56
TPSA166.27 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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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)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] benzoate
CID 169189332
[(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
[(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
[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 121002322
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
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
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
3-benzoyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59718464
[(2R,3R,4S,5R)-5-[3-benzoyl-5-(5-methylsulfonyloxypentyl)-2,4-dioxopyrimidin-1-yl]-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 102409307
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-oxo-4-phenylpyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 162409698
[(2S,3R,4S,5S)-4-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10625008

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate (CID 23255466) is [(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](COS(C)(=O)=O)O[C@H]1n1ccc(=O)n(C(=O)c2ccccc2)c1=O.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The InChIKey is IEOQIHPVEYSTQC-DLVXIWMQSA-N. The full InChI is InChI=1S/C21H22N2O11S/c1-12(24)32-17-15(11-31-35(3,29)30)34-20(18(17)33-13(2)25)22-10-9-16(26)23(21(22)28)19(27)14-7-5-4-6-8-14/h4-10,15,17-18,20H,11H2,1-3H3/t15-,17-,18-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate has a molecular weight of 510.48 g/mol, XLogP of -0.56, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(3-benzoyl-2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 23255466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).