propyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate

C14H21NO9P+ — CID 174992040

IUPACpropyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate
SMILESCCCOC(=O)c1ccc[n+]([C@@H]2O[C@H](OP(=O)(O)OC)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C14H20NO9P/c1-3-7-22-13(18)9-5-4-6-15(8-9)12-10(16)11(17)14(23-12)24-25(19,20)21-2/h4-6,8,10-12,14,16-17H,3,7H2,1-2H3/p+1/t10-,11+,12+,14+/m0/s1
InChIKeyOQMCZVCUWIBNIP-FMCLSXCISA-O
MW378.29 g/mol
LogP-0.12
Rot. Bonds7

About propyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate

propyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate (PubChem CID 174992040) has the molecular formula C14H21NO9P+ and a molecular weight of 378.29 g/mol. Its IUPAC name is propyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namepropyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate
PubChem CID174992040
Molecular FormulaC14H21NO9P+
Molecular Weight378.29 g/mol
Exact Mass378.09
IUPAC Namepropyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate
SMILESCCCOC(=O)c1ccc[n+]([C@@H]2O[C@H](OP(=O)(O)OC)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C14H20NO9P/c1-3-7-22-13(18)9-5-4-6-15(8-9)12-10(16)11(17)14(23-12)24-25(19,20)21-2/h4-6,8,10-12,14,16-17H,3,7H2,1-2H3/p+1/t10-,11+,12+,14+/m0/s1
InChIKeyOQMCZVCUWIBNIP-FMCLSXCISA-O
XLogP-0.12
TPSA135.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate 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

hexyl 1-[(2R,3S,4R,5R)-5-[[(2R,3R,4S,5R)-5-(3-hexoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]oxy-methylphosphoryl]oxy-3,4-dihydroxyoxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 174992029
[(2R,3R,4S,5R)-3,4-dihydroxy-5-(3-propoxycarbonylpyridin-1-ium-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 146307462
heptyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 170058849
[(2R,3R,4S,5R)-5-(3-ethoxycarbonylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 146462888
[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 157274250
[(2R,3S,4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 130187489
acetic acid;bis[[(3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 161247020
[5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 4661174
[(4R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 167012154
[(2R,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 15737495
[(2S,3R,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 70789229
1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 162489674

Frequently Asked Questions

What is the IUPAC name of propyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate?
The IUPAC name of propyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate (CID 174992040) is propyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for propyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for propyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate is CCCOC(=O)c1ccc[n+]([C@@H]2O[C@H](OP(=O)(O)OC)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of propyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate?
The InChIKey is OQMCZVCUWIBNIP-FMCLSXCISA-O. The full InChI is InChI=1S/C14H20NO9P/c1-3-7-22-13(18)9-5-4-6-15(8-9)12-10(16)11(17)14(23-12)24-25(19,20)21-2/h4-6,8,10-12,14,16-17H,3,7H2,1-2H3/p+1/t10-,11+,12+,14+/m0/s1.
What are the key properties of propyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate?
propyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate has a molecular weight of 378.29 g/mol, XLogP of -0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 174992040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).