3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid

C15H17F2N4O7P — CID 136883977

IUPAC3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/C(Cc2cnc[nH]2)(C(=O)O)C(F)F)c1O
InChIInChI=1S/C15H17F2N4O7P/c1-8-12(22)11(9(3-19-8)6-28-29(25,26)27)5-21-15(13(16)17,14(23)24)2-10-4-18-7-20-10/h3-5,7,13,22H,2,6H2,1H3,(H,18,20)(H,23,24)(H2,25,26,27)/b21-5+
InChIKeyNOFZHNGHLWKUTE-IGCPIRJNSA-N
MW434.29 g/mol
LogP1.18
Rot. Bonds9

About 3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid

3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid (PubChem CID 136883977) has the molecular formula C15H17F2N4O7P and a molecular weight of 434.29 g/mol. Its IUPAC name is 3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid.

Molecular Properties

Compound Name3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid
PubChem CID136883977
Molecular FormulaC15H17F2N4O7P
Molecular Weight434.29 g/mol
Exact Mass434.08
IUPAC Name3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid
SMILESCc1ncc(COP(=O)(O)O)c(/C=N/C(Cc2cnc[nH]2)(C(=O)O)C(F)F)c1O
InChIInChI=1S/C15H17F2N4O7P/c1-8-12(22)11(9(3-19-8)6-28-29(25,26)27)5-21-15(13(16)17,14(23)24)2-10-4-18-7-20-10/h3-5,7,13,22H,2,6H2,1H3,(H,18,20)(H,23,24)(H2,25,26,27)/b21-5+
InChIKeyNOFZHNGHLWKUTE-IGCPIRJNSA-N
XLogP1.18
TPSA178.22 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

copper;2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]propanoic acid;hydrate
CID 135539769
[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneazanium
CID 135566655
[4-[(E)-4-aminobutan-2-yloxyiminomethyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 135503663
(2S)-2-amino-3-hydroxypropanoic acid;(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl dihydrogen phosphate
CID 87882652
3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]cyclopenta-1,3-diene-1-carboxylic acid
CID 162052954
[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylidene]azanium
CID 135567424
[5-hydroxy-6-methyl-4-(2-oxoundecyliminomethyl)-3-pyridinyl]methyl dihydrogen phosphate
CID 137349872
(2S,4Z,6E)-2-amino-5-hydroxy-7-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]hepta-4,6-dienoic acid
CID 5289139
(2S,3R)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]-3-methylpentanoic acid
CID 46936443
[4-[(Z)-(furan-2-ylmethylcarbamothioylhydrazinylidene)methyl]-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
CID 136824451
3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]propanoic acid
CID 1947
2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylimino]-5-phosphonopent-3-enoic acid
CID 4633682

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid?
The IUPAC name of 3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid (CID 136883977) is 3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid.
What is the SMILES notation for 3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid?
The canonical SMILES for 3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid is Cc1ncc(COP(=O)(O)O)c(/C=N/C(Cc2cnc[nH]2)(C(=O)O)C(F)F)c1O.
What is the InChIKey of 3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid?
The InChIKey is NOFZHNGHLWKUTE-IGCPIRJNSA-N. The full InChI is InChI=1S/C15H17F2N4O7P/c1-8-12(22)11(9(3-19-8)6-28-29(25,26)27)5-21-15(13(16)17,14(23)24)2-10-4-18-7-20-10/h3-5,7,13,22H,2,6H2,1H3,(H,18,20)(H,23,24)(H2,25,26,27)/b21-5+.
What are the key properties of 3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid?
3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid has a molecular weight of 434.29 g/mol, XLogP of 1.18, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylideneamino]-2-(1H-imidazol-5-ylmethyl)propanoic acid is sourced from PubChem (CID 136883977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).