A134974   Click here for help

GtoPdb Ligand ID: 5130

Synonyms: A 134974 | A-134974
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 1
Topological polar surface area 123.21
Molecular weight 375.02
XLogP 0.81
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC1CC(C(C1O)O)n1cc(c2c1ncnc2N)I
Isomeric SMILES N[C@H]1C[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)I
InChI InChI=1S/C11H14IN5O2/c12-4-2-17(6-1-5(13)8(18)9(6)19)11-7(4)10(14)15-3-16-11/h2-3,5-6,8-9,18-19H,1,13H2,(H2,14,15,16)/t5-,6+,8+,9-/m0/s1
InChI Key NSXJHIFQIZKLGF-LWIVVEGESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1S,2R,3S,5R)-3-amino-5-{4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl}cyclopentane-1,2-diol
Synonyms Click here for help
A 134974 | A-134974
Database Links Click here for help
CAS Registry No. 186141-75-3
ChEMBL Ligand CHEMBL1591918
GtoPdb PubChem SID 178101822
PubChem CID 9885936
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