[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid

C10H19N2O8P2+ — CID 137457201

IUPAC[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
SMILESNCC(O)C[n+]1ccc(CC(O)(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C10H18N2O8P2/c11-6-9(13)7-12-3-1-8(2-4-12)5-10(14,21(15,16)17)22(18,19)20/h1-4,9,13-14H,5-7,11H2,(H3-,15,16,17,18,19,20)/p+1
InChIKeyYSBZRHVEZNXXAE-UHFFFAOYSA-O
MW357.22 g/mol
LogP-2.16
Rot. Bonds7

About [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid

[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid (PubChem CID 137457201) has the molecular formula C10H19N2O8P2+ and a molecular weight of 357.22 g/mol. Its IUPAC name is [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid.

Molecular Properties

Compound Name[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
PubChem CID137457201
Molecular FormulaC10H19N2O8P2+
Molecular Weight357.22 g/mol
Exact Mass357.06
IUPAC Name[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
SMILESNCC(O)C[n+]1ccc(CC(O)(P(=O)(O)O)P(=O)(O)O)cc1
InChIInChI=1S/C10H18N2O8P2/c11-6-9(13)7-12-3-1-8(2-4-12)5-10(14,21(15,16)17)22(18,19)20/h1-4,9,13-14H,5-7,11H2,(H3-,15,16,17,18,19,20)/p+1
InChIKeyYSBZRHVEZNXXAE-UHFFFAOYSA-O
XLogP-2.16
TPSA185.42 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.22
LogP ≤ 5-2.16
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

[2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 59866303
CID 6331790
CID 6331790
[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-phosphonoethyl]-trihydroxyphosphanium
CID 89220721
sodium hydroxy-(1-hydroxy-1-phosphono-2-pyridin-4-ylethyl)phosphinate
CID 73357608
2-[1-(2,3-dihydroxypropyl)pyridin-1-ium-4-yl]ethanesulfonate
CID 3114805
[1-hydroxy-2-[3-(4-methoxyphenyl)phenyl]-1-phosphonoethyl]phosphonic acid
CID 5277489
(1,3-dihydroxy-3-phenyl-1-phosphonopropyl)phosphonic acid
CID 13487796
3-(4-ethenylpyridin-1-ium-1-yl)-2-hydroxypropane-1-sulfonic acid
CID 146220299
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
calcium;(4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid;hydride
CID 173126792
[2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid
CID 59698334
1-[4-[3-(1-tert-butylpyridin-1-ium-4-yl)propyl]pyridin-1-ium-1-yl]-9,9-dimethyldecane-2,7-diol;methane
CID 159113758

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The IUPAC name of [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid (CID 137457201) is [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid.
What is the SMILES notation for [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The canonical SMILES for [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid is NCC(O)C[n+]1ccc(CC(O)(P(=O)(O)O)P(=O)(O)O)cc1.
What is the InChIKey of [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid?
The InChIKey is YSBZRHVEZNXXAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18N2O8P2/c11-6-9(13)7-12-3-1-8(2-4-12)5-10(14,21(15,16)17)22(18,19)20/h1-4,9,13-14H,5-7,11H2,(H3-,15,16,17,18,19,20)/p+1.
What are the key properties of [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid?
[2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid has a molecular weight of 357.22 g/mol, XLogP of -2.16, 7 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-amino-2-hydroxypropyl)pyridin-1-ium-4-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 137457201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).