MRS2905   Click here for help

GtoPdb Ligand ID: 5908

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 6
Rotatable bonds 7
Topological polar surface area 243.25
Molecular weight 432.02
XLogP -2.62
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC1C(COP(=O)(CCP(=O)(O)O)O)OC(C1O)n1ccc(=O)[nH]c1=S
Isomeric SMILES O[C@H]1[C@@H](COP(=O)(CCP(=O)(O)O)O)O[C@H]([C@H]1O)n1ccc(=O)[nH]c1=S
InChI InChI=1S/C11H18N2O10P2S/c14-7-1-2-13(11(26)12-7)10-9(16)8(15)6(23-10)5-22-25(20,21)4-3-24(17,18)19/h1-2,6,8-10,15-16H,3-5H2,(H,20,21)(H,12,14,26)(H2,17,18,19)/t6-,8+,9+,10-/m1/s1
InChI Key RCFKBLDZKDFBNO-DOWZNPNQSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 178102531
PubChem CID 91827348
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Search UniChem for chemicals with the same backbone RCFKBLDZKDFBNO