I-ABA   Click here for help

GtoPdb Ligand ID: 458

Synonyms: IABA | N6-(4-amino-3-iodobenzyl)adenosine
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 5
Topological polar surface area 151.57
Molecular weight 498.05
XLogP 1.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC1OC(C(C1O)O)n1cnc2c1ncnc2NCc1ccc(c(c1)I)N
Isomeric SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1ccc(c(c1)I)N
InChI InChI=1S/C17H19IN6O4/c18-9-3-8(1-2-10(9)19)4-20-15-12-16(22-6-21-15)24(7-23-12)17-14(27)13(26)11(5-25)28-17/h1-3,6-7,11,13-14,17,25-27H,4-5,19H2,(H,20,21,22)/t11-,13-,14-,17-/m1/s1
InChI Key REGZQZHKIFOMRK-LSCFUAHRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R,3R,4S,5R)-2-[6-[(4-amino-3-iodophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Synonyms Click here for help
IABA | N6-(4-amino-3-iodobenzyl)adenosine
Database Links Click here for help
CAS Registry No. 98866-49-0 (source: Scifinder)
GtoPdb PubChem SID 135650360
PubChem CID 125348
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