MRS2279   Click here for help

GtoPdb Ligand ID: 1721

Synonyms: MRS-2279
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 8
Topological polar surface area 208.77
Molecular weight 471.05
XLogP -1.73
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CNc1nc(Cl)nc2c1ncn2CC1CC(C(C1)COP(=O)(O)O)OP(=O)(O)O
Isomeric SMILES CNc1nc(Cl)nc2c1ncn2C[C@H]1C[C@@H]([C@H](C1)COP(=O)(O)O)OP(=O)(O)O
InChI InChI=1S/C13H20ClN5O8P2/c1-15-11-10-12(18-13(14)17-11)19(6-16-10)4-7-2-8(5-26-28(20,21)22)9(3-7)27-29(23,24)25/h6-9H,2-5H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t7-,8-,9+/m1/s1
InChI Key LPZJKPSGEADHTQ-HLTSFMKQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(1S,2R,4R)-4-[(2-chloro-6-methylaminopurin-9-yl)methyl]-2-(phosphonooxymethyl)cyclopentyl] dihydrogen phosphate
Synonyms Click here for help
MRS-2279
Database Links Click here for help
CAS Registry No. 367909-40-8 (source: Scifinder)
GtoPdb PubChem SID 135650656
PubChem CID 5311301
Search Google for chemical match using the InChIKey LPZJKPSGEADHTQ-HLTSFMKQSA-N
Search Google for chemicals with the same backbone LPZJKPSGEADHTQ
Search UniChem for chemical match using the InChIKey LPZJKPSGEADHTQ-HLTSFMKQSA-N
Search UniChem for chemicals with the same backbone LPZJKPSGEADHTQ