MRS 2219   

GtoPdb Ligand ID: 6496

Synonyms: MRS-2220 | MRS2219
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 98.69
Molecular weight 231.03
XLogP -1.15
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cc1ncc2c(c1O)COP(=O)(OC2)O
Isomeric SMILES Cc1ncc2c(c1O)COP(=O)(OC2)O
InChI InChI=1S/C8H10NO5P/c1-5-8(10)7-4-14-15(11,12)13-3-6(7)2-9-5/h2,10H,3-4H2,1H3,(H,11,12)
InChI Key KCAJHODRYGNBSX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-hydroxy-10-methyl-4-oxo-3,5-dioxa-9-aza-4$l^{5}-phosphabicyclo[5.4.0]undeca-1(11),7,9-trien-11-ol
Synonyms
MRS-2220 | MRS2219
Database Links
CAS Registry No. 14141-47-0
ChEMBL Ligand CHEMBL74121
GtoPdb PubChem SID 178103110
PubChem CID 3960826
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Tocris
MRS 2219
Cat. No. 1203