MRS2298   

GtoPdb Ligand ID: 1722

Synonyms: MRS 2298 | MRS-2298
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 5
Rotatable bonds 9
Topological polar surface area 208.77
Molecular weight 431.02
XLogP -2.5
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CNc1nc(Cl)nc2c1ncn2CC(COP(=O)(O)O)COP(=O)(O)O
Isomeric SMILES CNc1nc(Cl)nc2c1ncn2CC(COP(=O)(O)O)COP(=O)(O)O
InChI InChI=1S/C10H16ClN5O8P2/c1-12-8-7-9(15-10(11)14-8)16(5-13-7)2-6(3-23-25(17,18)19)4-24-26(20,21)22/h5-6H,2-4H2,1H3,(H,12,14,15)(H2,17,18,19)(H2,20,21,22)
InChI Key GMCUIIHBWNOHIM-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[2-[(2-chloro-6-methylaminopurin-9-yl)methyl]-3-phosphonooxypropyl] dihydrogen phosphate
Synonyms
MRS 2298 | MRS-2298
Database Links
BindingDB Ligand 50104017
CAS Registry No. 491611-43-9 (source: Scifinder)
ChEMBL Ligand CHEMBL104784
GtoPdb PubChem SID 135650657
PubChem CID 10432920
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