AB-MECA   Click here for help

GtoPdb Ligand ID: 416

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 6
Topological polar surface area 160.44
Molecular weight 399.17
XLogP 0.32
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC(=O)C1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)N
Isomeric SMILES CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(cc1)N
InChI InChI=1S/C18H21N7O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6,19H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
InChI Key LDYMCRRFCMRFKB-MOROJQBDSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S,3S,4R,5R)-5-[6-[(4-aminophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
Database Links Click here for help
CAS Registry No. 152918-26-8 (source: Scifinder)
GtoPdb PubChem SID 135649875
PubChem CID 5310992
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