MRS3558   

GtoPdb Ligand ID: 5601

Synonyms: CF502 | MRS 3558 | MRS-3558
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 125.19
Molecular weight 462.1
XLogP 2.6
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNC(=O)C12CC2C(C(C1O)O)n1cnc2c1nc(Cl)nc2NCc1cccc(c1)Cl
Isomeric SMILES CNC(=O)[C@]12C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NCc1cccc(c1)Cl
InChI InChI=1S/C20H20Cl2N6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20+/m1/s1
InChI Key GAYWHRPOIWFKIF-DDDALXFXSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(1S,2R,3S,4R,5S)-4-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
Synonyms
CF502 | MRS 3558 | MRS-3558
Database Links
CAS Registry No. 793695-40-6 (source: Scifinder)
ChEMBL Ligand CHEMBL175543
GtoPdb PubChem SID 178102236
PubChem CID 11248240
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