6-[[(6-carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid

C16H18N3O7P — CID 132544561

IUPAC6-[[(6-carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN(CCP(=O)(O)O)Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C16H18N3O7P/c20-15(21)13-5-1-3-11(17-13)9-19(7-8-27(24,25)26)10-12-4-2-6-14(18-12)16(22)23/h1-6H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)
InChIKeyJCFNGTCACKRAJU-UHFFFAOYSA-N
MW395.31 g/mol
LogP1.05
Rot. Bonds9

About 6-[[(6-carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid

6-[[(6-carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 132544561) has the molecular formula C16H18N3O7P and a molecular weight of 395.31 g/mol. Its IUPAC name is 6-[[(6-carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(6-carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID132544561
Molecular FormulaC16H18N3O7P
Molecular Weight395.31 g/mol
Exact Mass395.09
IUPAC Name6-[[(6-carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN(CCP(=O)(O)O)Cc2cccc(C(=O)O)n2)n1
InChIInChI=1S/C16H18N3O7P/c20-15(21)13-5-1-3-11(17-13)9-19(7-8-27(24,25)26)10-12-4-2-6-14(18-12)16(22)23/h1-6H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26)
InChIKeyJCFNGTCACKRAJU-UHFFFAOYSA-N
XLogP1.05
TPSA161.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(6-carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[(6-carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid (CID 132544561) is 6-[[(6-carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[(6-carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[(6-carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CN(CCP(=O)(O)O)Cc2cccc(C(=O)O)n2)n1.
What is the InChIKey of 6-[[(6-carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is JCFNGTCACKRAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N3O7P/c20-15(21)13-5-1-3-11(17-13)9-19(7-8-27(24,25)26)10-12-4-2-6-14(18-12)16(22)23/h1-6H,7-10H2,(H,20,21)(H,22,23)(H2,24,25,26).
What are the key properties of 6-[[(6-carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid?
6-[[(6-carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 395.31 g/mol, XLogP of 1.05, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(6-carboxy-2-pyridinyl)methyl-(2-phosphonoethyl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 132544561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).