copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate

C11H17CuN2O8P — CID 135539769

IUPACcopper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/C(C)C(=O)O)c1O.O.[Cu]
InChIInChI=1S/C11H15N2O7P.Cu.H2O/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19;;/h3-4,7,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19);;1H2/b13-4+;;
InChIKeyVTRMQJNLBIOQMN-CXALCSDVSA-N
MW399.78 g/mol
LogP-0.23
Rot. Bonds6

About copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate

copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate (PubChem CID 135539769) has the molecular formula C11H17CuN2O8P and a molecular weight of 399.78 g/mol. Its IUPAC name is copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate.

Molecular Properties

Compound Namecopper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate
PubChem CID135539769
Molecular FormulaC11H17CuN2O8P
Molecular Weight399.78 g/mol
Exact Mass399.00
IUPAC Namecopper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/C(C)C(=O)O)c1O.O.[Cu]
InChIInChI=1S/C11H15N2O7P.Cu.H2O/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19;;/h3-4,7,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19);;1H2/b13-4+;;
InChIKeyVTRMQJNLBIOQMN-CXALCSDVSA-N
XLogP-0.23
TPSA181.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.78
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-3-methylbutanoic acid
CID 135565315
(2R)-3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid
CID 137348001
[4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 135503663
[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium
CID 135566655
(2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 87882652
[4-[(Z)-[(2-chloroacetyl)hydrazinylidene]methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 136842026
(2S,4Z,6E)-2-amino-5-hydroxy-7-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]hepta-4,6-dienoic acid
CID 5289139
3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid
CID 162052954
[5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate
CID 137349872
[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium
CID 135567424
3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid
CID 136883977
(4-acetyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 24977562

Frequently Asked Questions

What is the IUPAC name of copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate?
The IUPAC name of copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate (CID 135539769) is copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate.
What is the SMILES notation for copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate?
The canonical SMILES for copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate is Cc1ncc(COP(=O)(O)O)c(/C=N/C(C)C(=O)O)c1O.O.[Cu].
What is the InChIKey of copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate?
The InChIKey is VTRMQJNLBIOQMN-CXALCSDVSA-N. The full InChI is InChI=1S/C11H15N2O7P.Cu.H2O/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19;;/h3-4,7,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19);;1H2/b13-4+;;.
What are the key properties of copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate?
copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate has a molecular weight of 399.78 g/mol, XLogP of -0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate is sourced from PubChem (CID 135539769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).