[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium

C17H20N2O8P+ — CID 135567424

IUPAC[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium
SMILESCc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc(O)cc2)C(=O)O)c1O
InChIInChI=1S/C17H19N2O8P/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/h2-5,7-8,15,20-21H,6,9H2,1H3,(H,22,23)(H2,24,25,26)/p+1/b19-8+/t15-/m0/s1
InChIKeyCKCDOIZMSQGLNR-UZSVJVCZSA-O
MW411.33 g/mol
LogP-0.39
Rot. Bonds8

About [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium

[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium (PubChem CID 135567424) has the molecular formula C17H20N2O8P+ and a molecular weight of 411.33 g/mol. Its IUPAC name is [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium.

Molecular Properties

Compound Name[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium
PubChem CID135567424
Molecular FormulaC17H20N2O8P+
Molecular Weight411.33 g/mol
Exact Mass411.10
IUPAC Name[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium
SMILESCc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc(O)cc2)C(=O)O)c1O
InChIInChI=1S/C17H19N2O8P/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/h2-5,7-8,15,20-21H,6,9H2,1H3,(H,22,23)(H2,24,25,26)/p+1/b19-8+/t15-/m0/s1
InChIKeyCKCDOIZMSQGLNR-UZSVJVCZSA-O
XLogP-0.39
TPSA171.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.33
LogP ≤ 5-0.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium with MolForge

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Related Compounds

(2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid
CID 137348001
(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid
CID 135565315
(2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 87882652
(2S,4Z,6E)-2-amino-5-hydroxy-7-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]hepta-4,6-dienoic acid
CID 5289139
copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate
CID 135539769
(4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 24977562
[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 136842026
[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[2-methyl-3-oxo-5-(phosphonooxymethyl)-2,4-dihydro-1H-pyridin-4-yl]methylidene]azanium
CID 155289184
[4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 135503663
3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid
CID 162052954
(2S,3R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]butanoic acid
CID 71768361
calcium (4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl phosphate
CID 6453762

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium?
The IUPAC name of [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium (CID 135567424) is [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium.
What is the SMILES notation for [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium?
The canonical SMILES for [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium is Cc1ncc(COP(=O)(O)O)c(/C=[NH+]/[C@@H](Cc2ccc(O)cc2)C(=O)O)c1O.
What is the InChIKey of [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium?
The InChIKey is CKCDOIZMSQGLNR-UZSVJVCZSA-O. The full InChI is InChI=1S/C17H19N2O8P/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/h2-5,7-8,15,20-21H,6,9H2,1H3,(H,22,23)(H2,24,25,26)/p+1/b19-8+/t15-/m0/s1.
What are the key properties of [(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium?
[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium has a molecular weight of 411.33 g/mol, XLogP of -0.39, 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]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium is sourced from PubChem (CID 135567424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).