MRS2603   

GtoPdb Ligand ID: 1778

Synonyms: MRS 2603
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 190.6
Molecular weight 430.01
XLogP 0.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=CC1=C(COP(=O)(O)O)C(=NNc2ccc(c(c2)[N+](=O)[O-])Cl)N=C(C1=O)C
Isomeric SMILES O=CC1=C(COP(=O)(O)O)/C(=N/Nc2ccc(c(c2)[N+](=O)[O-])Cl)/N=C(C1=O)C
InChI InChI=1S/C14H12ClN4O8P/c1-7-13(21)9(5-20)10(6-27-28(24,25)26)14(16-7)18-17-8-2-3-11(15)12(4-8)19(22)23/h2-5,17H,6H2,1H3,(H2,24,25,26)/b18-14-
InChI Key QFNNQKZCKPHORP-JXAWBTAJSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[(2Z)-2-[(4-chloro-3-nitrophenyl)hydrazinylidene]-4-formyl-6-methyl-5-oxopyridin-3-yl]methyl dihydrogen phosphate
Synonyms
MRS 2603
Database Links
CAS Registry No. 860623-35-4 (source: Scifinder)
GtoPdb PubChem SID 135650662
PubChem CID 11224184
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