alpha-N-fluorodinitrophenyl-beta-N-phosphopyridoxyldiaminopropionate

HCID 178151

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Basic information

CAS: 72156-20-8
Standard SMILES: Cc1ncc(COP(=O)(O)O)c(CNCC(Nc2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O)c1O
InChIKey: RZSMEIDEKOZVTD-UHFFFAOYSA-N
Molecular formula: C17H19FN5O11P
Average molar mass: 519.3 g/mol
Monoisotopic mass: 519.08027128

Overview

structure given in first source

Names & identifiers

Preferred name: alpha-N-fluorodinitrophenyl-beta-N-phosphopyridoxyldiaminopropionate
IUPAC: 2-(5-fluoro-2,4-dinitroanilino)-3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridinyl]methylamino]propanoic acid
English name: alpha-N-fluorodinitrophenyl-beta-N-phosphopyridoxyldiaminopropionate
Molecular formula: C17H19FN5O11P
Molecular weight: 519.33

Names & synonyms

72156-20-8Fpd-pdapalpha-N-Fluorodinitrophenyl-beta-N-phosphopyridoxyldiaminopropionateRefChem:1113482-(5-fluoro-2,4-dinitroanilino)-3-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propanoic acidDTXSID80992878Alanine, N-(5-fluoro-2,4-dinitrophenyl)-3-(((3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methyl)amino)-DL-Alanine, N-(5-fluoro-2,4-dinitrophenyl)-3-(((3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methyl)amino)-N-(5-Fluoro-2,4-dinitrophenyl)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]alanineAlanine, N-(5-fluoro-2,4-dinitrophenyl)-3-[[[3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinyl]methyl]amino]-

Database identifiers

CAS: 72156-20-8
PubChem CID: 178151
DTXSID: DTXSID80992878

Properties

Computed structural properties

XLogP: -1.8
Topological polar surface area: 253 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 15
Rotatable bonds: 10
Heavy atoms: 35
Formal charge: 0
Complexity: 808

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