AB-NECA   Click here for help

GtoPdb Ligand ID: 434

Synonyms: aminobenzyl-5'-N-ethylcarboxamidoadenosine
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 6
Rotatable bonds 9
Topological polar surface area 183.75
Molecular weight 457.17
XLogP 0.2
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCNC(=O)C(=O)Nc1nc(Nc2ccccc2)c2c(n1)n(cn2)C1OC(C(C1O)O)CO
Isomeric SMILES CCNC(=O)C(=O)Nc1nc(Nc2ccccc2)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
InChI InChI=1S/C20H23N7O6/c1-2-21-17(31)18(32)26-20-24-15(23-10-6-4-3-5-7-10)12-16(25-20)27(9-22-12)19-14(30)13(29)11(8-28)33-19/h3-7,9,11,13-14,19,28-30H,2,8H2,1H3,(H,21,31)(H2,23,24,25,26,32)/t11-,13-,14-,19-/m1/s1
InChI Key ZLZSAUQLHYWSOL-HLFSEMCJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N'-[6-anilino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-ethyloxamide
Synonyms Click here for help
aminobenzyl-5'-N-ethylcarboxamidoadenosine
Database Links Click here for help
GtoPdb PubChem SID 135649876
PubChem CID 57340157
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