NBTGR    Click here for help

GtoPdb Ligand ID: 4513

Synonyms: nitrobenzylthioguanosine
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 217.09
Molecular weight 450.1
XLogP 0.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCC1OC(C(C1O)O)n1cnc2c1nc(N)n(c2=O)SCc1ccccc1[N+](=O)[O-]
Isomeric SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)n(c2=O)SCc1ccccc1[N+](=O)[O-]
InChI InChI=1S/C17H18N6O7S/c18-17-20-14-11(19-7-21(14)16-13(26)12(25)10(5-24)30-16)15(27)22(17)31-6-8-3-1-2-4-9(8)23(28)29/h1-4,7,10,12-13,16,24-26H,5-6H2,(H2,18,20)/t10-,12-,13-,16-/m1/s1
InChI Key URJSEQDFTMBNCG-XNIJJKJLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-{[(2-nitrophenyl)methyl]sulfanyl}-6,9-dihydro-1H-purin-6-one
Synonyms Click here for help
nitrobenzylthioguanosine
Database Links Click here for help
GtoPdb PubChem SID 178101239
PubChem CID 21117123
Search Google for chemical match using the InChIKey URJSEQDFTMBNCG-XNIJJKJLSA-N
Search Google for chemicals with the same backbone URJSEQDFTMBNCG
Search UniChem for chemical match using the InChIKey URJSEQDFTMBNCG-XNIJJKJLSA-N
Search UniChem for chemicals with the same backbone URJSEQDFTMBNCG