methyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate

C19H22N2O10P+ — CID 167641680

IUPACmethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc[n+]([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C19H21N2O10P/c1-29-19(25)11-4-6-13(7-5-11)20-17(24)12-3-2-8-21(9-12)18-16(23)15(22)14(31-18)10-30-32(26,27)28/h2-9,14-16,18,22-23H,10H2,1H3,(H2-,20,24,25,26,27,28)/p+1/t14-,15-,16-,18-/m1/s1
InChIKeyLIKFHZQBOGPEKR-YFHUEUNASA-O
MW469.36 g/mol
LogP-0.26
Rot. Bonds7

About methyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate

methyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate (PubChem CID 167641680) has the molecular formula C19H22N2O10P+ and a molecular weight of 469.36 g/mol. Its IUPAC name is methyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate
PubChem CID167641680
Molecular FormulaC19H22N2O10P+
Molecular Weight469.36 g/mol
Exact Mass469.10
IUPAC Namemethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc[n+]([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2)cc1
InChIInChI=1S/C19H21N2O10P/c1-29-19(25)11-4-6-13(7-5-11)20-17(24)12-3-2-8-21(9-12)18-16(23)15(22)14(31-18)10-30-32(26,27)28/h2-9,14-16,18,22-23H,10H2,1H3,(H2-,20,24,25,26,27,28)/p+1/t14-,15-,16-,18-/m1/s1
InChIKeyLIKFHZQBOGPEKR-YFHUEUNASA-O
XLogP-0.26
TPSA175.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 5-0.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[(2R,4R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 162496773
bis(2-aminoacetic acid);1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid
CID 175606725
2-(dimethylamino)ethyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate
CID 156638709
[(2S,3R,4S,5S)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 91746274
[(2R)-3-carboxy-2-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]oxypropyl]-trimethylazanium
CID 146317292
[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 4661174
[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 15737495
[(4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 167012154
acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 161247020
bis[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl acetate
CID 146470911
1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 162489674
sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;hydride
CID 175606704

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate (CID 167641680) is methyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc[n+]([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2)cc1.
What is the InChIKey of methyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate?
The InChIKey is LIKFHZQBOGPEKR-YFHUEUNASA-O. The full InChI is InChI=1S/C19H21N2O10P/c1-29-19(25)11-4-6-13(7-5-11)20-17(24)12-3-2-8-21(9-12)18-16(23)15(22)14(31-18)10-30-32(26,27)28/h2-9,14-16,18,22-23H,10H2,1H3,(H2-,20,24,25,26,27,28)/p+1/t14-,15-,16-,18-/m1/s1.
What are the key properties of methyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate?
methyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate has a molecular weight of 469.36 g/mol, XLogP of -0.26, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carbonyl]amino]benzoate is sourced from PubChem (CID 167641680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).