MPC-MECA   

GtoPdb Ligand ID: 460

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 8
Topological polar surface area 143.65
Molecular weight 428.18
XLogP 1.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCNC(=O)C1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)OC
Isomeric SMILES CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)OC
InChI InChI=1S/C20H24N6O5/c1-3-21-19(29)16-14(27)15(28)20(31-16)26-10-25-13-17(23-9-24-18(13)26)22-8-11-4-6-12(30-2)7-5-11/h4-7,9-10,14-16,20,27-28H,3,8H2,1-2H3,(H,21,29)(H,22,23,24)/t14-,15+,16-,20+/m0/s1
InChI Key BNXGNSTUSRFBCI-KSVNGYGVSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-2-carboxamide
Database Links
ChEMBL Ligand CHEMBL2113610
GtoPdb PubChem SID 135650626
PubChem CID 10432715
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