1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid

C8H13NO6PS+ — CID 67819183

IUPAC1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid
SMILESC[n+]1cccc(CC(O)(S(=O)O)P(=O)(O)O)c1
InChIInChI=1S/C8H12NO6PS/c1-9-4-2-3-7(6-9)5-8(10,17(14)15)16(11,12)13/h2-4,6,10H,5H2,1H3,(H2-,11,12,13,14,15)/p+1
InChIKeyYWFDUSRAFVVCEU-UHFFFAOYSA-O
MW282.23 g/mol
LogP-0.90
Rot. Bonds4

About 1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid

1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid (PubChem CID 67819183) has the molecular formula C8H13NO6PS+ and a molecular weight of 282.23 g/mol. Its IUPAC name is 1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid.

Molecular Properties

Compound Name1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid
PubChem CID67819183
Molecular FormulaC8H13NO6PS+
Molecular Weight282.23 g/mol
Exact Mass282.02
IUPAC Name1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid
SMILESC[n+]1cccc(CC(O)(S(=O)O)P(=O)(O)O)c1
InChIInChI=1S/C8H12NO6PS/c1-9-4-2-3-7(6-9)5-8(10,17(14)15)16(11,12)13/h2-4,6,10H,5H2,1H3,(H2-,11,12,13,14,15)/p+1
InChIKeyYWFDUSRAFVVCEU-UHFFFAOYSA-O
XLogP-0.90
TPSA118.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid 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

2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride
CID 19084782
3-(1-tert-butylpyridin-1-ium-3-yl)-2-hydroxy-2-[hydroxy(methyl)phosphoryl]propanoic acid
CID 167541661
3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride
CID 19084745
4-(1-methylpyridin-1-ium-3-yl)butan-2-one
CID 59745061
2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfonic acid
CID 19077338
2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride
CID 19084801
carbanide;1-methylpyridin-1-ium-3-carboxylic acid
CID 167588121
(2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid
CID 5289207
2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid
CID 58913237
1-methyl-N-(2-phenylethyl)pyridin-1-ium-3-carboxamide
CID 13473407
2-(1-methylpyridin-1-ium-3-yl)ethylsilane
CID 137330720
[2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 59866303

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid?
The IUPAC name of 1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid (CID 67819183) is 1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid.
What is the SMILES notation for 1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid?
The canonical SMILES for 1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid is C[n+]1cccc(CC(O)(S(=O)O)P(=O)(O)O)c1.
What is the InChIKey of 1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid?
The InChIKey is YWFDUSRAFVVCEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12NO6PS/c1-9-4-2-3-7(6-9)5-8(10,17(14)15)16(11,12)13/h2-4,6,10H,5H2,1H3,(H2-,11,12,13,14,15)/p+1.
What are the key properties of 1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid?
1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid has a molecular weight of 282.23 g/mol, XLogP of -0.90, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid is sourced from PubChem (CID 67819183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).