[2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid

C12H21N2O9P2+ — CID 59866303

IUPAC[2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
SMILESCC(=O)NCC(O)C[n+]1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C12H20N2O9P2/c1-9(15)13-6-11(16)8-14-4-2-3-10(7-14)5-12(17,24(18,19)20)25(21,22)23/h2-4,7,11,16-17H,5-6,8H2,1H3,(H4-,13,15,18,19,20,21,22,23)/p+1
InChIKeyDOCDILYKSSIGOO-UHFFFAOYSA-O
MW399.25 g/mol
LogP-1.98
Rot. Bonds8

About [2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid

[2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid (PubChem CID 59866303) has the molecular formula C12H21N2O9P2+ and a molecular weight of 399.25 g/mol. Its IUPAC name is [2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
PubChem CID59866303
Molecular FormulaC12H21N2O9P2+
Molecular Weight399.25 g/mol
Exact Mass399.07
IUPAC Name[2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
SMILESCC(=O)NCC(O)C[n+]1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIInChI=1S/C12H20N2O9P2/c1-9(15)13-6-11(16)8-14-4-2-3-10(7-14)5-12(17,24(18,19)20)25(21,22)23/h2-4,7,11,16-17H,5-6,8H2,1H3,(H4-,13,15,18,19,20,21,22,23)/p+1
InChIKeyDOCDILYKSSIGOO-UHFFFAOYSA-O
XLogP-1.98
TPSA188.50 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.25
LogP ≤ 5-1.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 25134687
[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 137457201
N-[(2S)-2-hydroxy-3-phenylpropyl]acetamide
CID 95367778
CID 6331790
CID 6331790
[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium
CID 89220721
[2-[3-(3-methylbutyl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphonic acid
CID 11544615
2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride
CID 19084801
2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride
CID 19084782
methyl N-(3-acetamido-2-hydroxypropyl)carbamate
CID 23527594
[1-phosphono-2-(3-tridecylpyridin-1-ium-1-yl)ethyl]phosphonic acid
CID 155540957
1-hydroxy-2-(1-methylpyridin-1-ium-3-yl)-1-phosphonoethanesulfinic acid
CID 67819183
2-hydroxy-3-[1-[2-hydroxy-7-[2-[2-[2-[2-[[4-(8-hydroxy-7-methyl-4-oxochromen-2-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-5-oxoheptyl]pyridin-1-ium-3-yl]-2-phosphonopropanoic acid
CID 157399289

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid (CID 59866303) is [2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid is CC(=O)NCC(O)C[n+]1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1.
What is the InChIKey of [2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The InChIKey is DOCDILYKSSIGOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N2O9P2/c1-9(15)13-6-11(16)8-14-4-2-3-10(7-14)5-12(17,24(18,19)20)25(21,22)23/h2-4,7,11,16-17H,5-6,8H2,1H3,(H4-,13,15,18,19,20,21,22,23)/p+1.
What are the key properties of [2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid?
[2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid has a molecular weight of 399.25 g/mol, XLogP of -1.98, 8 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 59866303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).