GTPγS   

GtoPdb Ligand ID: 4207

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 16
Hydrogen bond donors 8
Rotatable bonds 8
Topological polar surface area 343.55
Molecular weight 538.97
XLogP -2.32
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OC1C(COP(=O)(OP(=O)(OP(=S)(O)O)O)O)OC(C1O)n1cnc2c1[nH]c(N)nc2=O
Isomeric SMILES OC1C(COP(=O)(OP(=O)(OP(=S)(O)O)O)O)OC(C1O)n1cnc2c1[nH]c(N)nc2=O
InChI InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)
InChI Key XOFLBQFBSOEHOG-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
({[({[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(sulfanylidene)phosphonous acid
Database Links
GtoPdb PubChem SID 178101024
PubChem CID 1764
RCSB PDB Ligand 102
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