[(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate

C25H22N5O6+ — CID 146619597

IUPAC[(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate
SMILES[N-]=[N+]=NC1[C@H](OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)O[C@H]1[n+]1cccc(C(N)=O)c1
InChIInChI=1S/C25H21N5O6/c26-22(31)18-12-7-13-30(14-18)23-20(28-29-27)21(36-25(33)17-10-5-2-6-11-17)19(35-23)15-34-24(32)16-8-3-1-4-9-16/h1-14,19-21,23H,15H2,(H-,26,31)/p+1/t19?,20?,21-,23-/m1/s1
InChIKeyYIHVTCOVWCXKOF-UPSGKMMVSA-O
MW488.48 g/mol
LogP2.73
Rot. Bonds8

About [(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate

[(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 146619597) has the molecular formula C25H22N5O6+ and a molecular weight of 488.48 g/mol. Its IUPAC name is [(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID146619597
Molecular FormulaC25H22N5O6+
Molecular Weight488.48 g/mol
Exact Mass488.16
IUPAC Name[(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate
SMILES[N-]=[N+]=NC1[C@H](OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)O[C@H]1[n+]1cccc(C(N)=O)c1
InChIInChI=1S/C25H21N5O6/c26-22(31)18-12-7-13-30(14-18)23-20(28-29-27)21(36-25(33)17-10-5-2-6-11-17)19(35-23)15-34-24(32)16-8-3-1-4-9-16/h1-14,19-21,23H,15H2,(H-,26,31)/p+1/t19?,20?,21-,23-/m1/s1
InChIKeyYIHVTCOVWCXKOF-UPSGKMMVSA-O
XLogP2.73
TPSA157.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R)-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-4-prop-2-ynoxyoxolan-2-yl]methyl benzoate
CID 146565008
[(2R,3R,4S)-5-azido-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 18666645
[(2R,3S,4S)-3-acetyloxy-4-azido-5-chlorooxolan-2-yl]methyl benzoate
CID 54476303
[(2R,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877
[(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 130197821
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-diazoacetyl)oxolan-2-yl]methyl benzoate
CID 135697191
[(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate
CID 89457548
[(2R,3S,4S,5R)-4-azido-3-benzoyloxy-5-methoxythiolan-2-yl]methyl benzoate
CID 10835542
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4R,5R,6R)-3-azido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4,5-dibenzoyloxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
CID 132514488
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate (CID 146619597) is [(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate is [N-]=[N+]=NC1[C@H](OC(=O)c2ccccc2)C(COC(=O)c2ccccc2)O[C@H]1[n+]1cccc(C(N)=O)c1.
What is the InChIKey of [(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is YIHVTCOVWCXKOF-UPSGKMMVSA-O. The full InChI is InChI=1S/C25H21N5O6/c26-22(31)18-12-7-13-30(14-18)23-20(28-29-27)21(36-25(33)17-10-5-2-6-11-17)19(35-23)15-34-24(32)16-8-3-1-4-9-16/h1-14,19-21,23H,15H2,(H-,26,31)/p+1/t19?,20?,21-,23-/m1/s1.
What are the key properties of [(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate?
[(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 488.48 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-4-azido-3-benzoyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 146619597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).