[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylidene]azanium

C17H22N2O8P+ — CID 155289184

About [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylidene]azanium

[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylidene]azanium (PubChem CID 155289184) has the molecular formula C17H22N2O8P+ and a molecular weight of 413.34 g/mol. Its IUPAC name is [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylidene]azanium.

Molecular Properties

• Compound Name: [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylidene]azanium
• PubChem CID: 155289184
• Molecular Formula: C17H22N2O8P+
• Molecular Weight: 413.34 g/mol
• Exact Mass: 413.11
• IUPAC Name: [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylidene]azanium
• SMILES: CC1NC=C(COP(=O)(O)O)C(/C=[NH+]/[C@@H](Cc2ccc(O)cc2)C(=O)O)C1=O
• InChI: InChI=1S/C17H21N2O8P/c1-10-16(21)14(12(7-18-10)9-27-28(24,25)26)8-19-15(17(22)23)6-11-2-4-13(20)5-3-11/h2-5,7-8,10,14-15,18,20H,6,9H2,1H3,(H,22,23)(H2,24,25,26)/p+1/b19-8+/t10?,14?,15-/m0/s1
• InChIKey: UKLQQXWTGIHGNU-XYMLDSCSSA-O
• XLogP: -1.29
• TPSA: 167.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.34
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylidene]azanium?

The IUPAC name of [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylidene]azanium (CID 155289184) is [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylidene]azanium.

What is the SMILES notation for [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylidene]azanium?

The canonical SMILES for [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylidene]azanium is CC1NC=C(COP(=O)(O)O)C(/C=[NH+]/[C@@H](Cc2ccc(O)cc2)C(=O)O)C1=O.

What is the InChIKey of [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylidene]azanium?

The InChIKey is UKLQQXWTGIHGNU-XYMLDSCSSA-O. The full InChI is InChI=1S/C17H21N2O8P/c1-10-16(21)14(12(7-18-10)9-27-28(24,25)26)8-19-15(17(22)23)6-11-2-4-13(20)5-3-11/h2-5,7-8,10,14-15,18,20H,6,9H2,1H3,(H,22,23)(H2,24,25,26)/p+1/b19-8+/t10?,14?,15-/m0/s1.

What are the key properties of [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylidene]azanium?

[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylidene]azanium has a molecular weight of 413.34 g/mol, XLogP of -1.29, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylidene]azanium is sourced from PubChem (CID 155289184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).