[3H]nitrobenzylmercaptopurine ribonucleoside   Click here for help

GtoPdb Ligand ID: 4511

Abbreviated name: [3H]NBMPR
Synonyms: [3H]-NBTI  | [3H]NBTI
 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 202.19
Molecular weight 435.08
XLogP 1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC1OC(C(C1O)O)(SCc1ccccc1[N+](=O)[O-])n1cnc2c1ncnc2O
Isomeric SMILES OC[C@H]1O[C@@]([C@@H]([C@@H]1O)O)(SCc1ccccc1[N+](=O)[O-])n1cnc2c1ncnc2O
InChI InChI=1S/C17H17N5O7S/c23-5-11-13(24)14(25)17(29-11,21-8-20-12-15(21)18-7-19-16(12)26)30-6-9-3-1-2-4-10(9)22(27)28/h1-4,7-8,11,13-14,23-25H,5-6H2,(H,18,19,26)/t11-,13-,14-,17+/m1/s1
InChI Key NVQXRTPYOZKYMZ-GDLHICMESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S,3R,4S,5R)-2-(6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)-2-{[(2-nitrophenyl)methyl]sulfanyl}oxolane-3,4-diol
Synonyms Click here for help
[3H]-NBTI  | [3H]NBTI
Database Links Click here for help
GtoPdb PubChem SID 178101237
PubChem CID 23624146
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