MRS2500   Click here for help

GtoPdb Ligand ID: 1724

Synonyms: MRS 2500 | MRS-2500
PDB Ligand
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 12
Hydrogen bond donors 5
Rotatable bonds 7
Topological polar surface area 208.77
Molecular weight 560.97
XLogP -1.48
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CNc1nc(I)nc2c1ncn2C1CC(C2(C1C2)COP(=O)(O)O)OP(=O)(O)O
Isomeric SMILES CNc1nc(I)nc2c1ncn2[C@H]1C[C@@H]([C@]2([C@@H]1C2)COP(=O)(O)O)OP(=O)(O)O
InChI InChI=1S/C13H18IN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6-,7+,8+,13+/m1/s1
InChI Key NMVWLEUONAKGCD-SMWKGLLFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
Synonyms Click here for help
MRS 2500 | MRS-2500
Database Links Click here for help
CAS Registry No. 779323-43-2 (source: Scifinder)
ChEMBL Ligand CHEMBL444278
GtoPdb PubChem SID 135650659
PubChem CID 44448831
RCSB PDB Ligand 2ID
Search Google for chemical match using the InChIKey NMVWLEUONAKGCD-SMWKGLLFSA-N
Search Google for chemicals with the same backbone NMVWLEUONAKGCD
Search UniChem for chemical match using the InChIKey NMVWLEUONAKGCD-SMWKGLLFSA-N
Search UniChem for chemicals with the same backbone NMVWLEUONAKGCD
SynPHARM 4014 (in complex with P2Y1 receptor)