MRS2927   Click here for help

GtoPdb Ligand ID: 6199

Synonyms: compound 34 [PMID:21528910] [1] | Up4 -[1]3'-deoxy-3'-fluoroglucose
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 23
Hydrogen bond donors 10
Rotatable bonds 13
Topological polar surface area 400.37
Molecular weight 726.99
XLogP -8.4
No. Lipinski's rules broken 3
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCC1OC(OP(=O)(OP(=O)(OP(=O)(OP(=O)(OCC2OC(C(C2O)O)C2C=CC(=O)NC2=O)O)O)O)O)C(C(C1O)F)O
Isomeric SMILES OC[C@H]1O[C@H](OP(=O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)C2C=CC(=O)NC2=O)O)O)O)O)[C@@H]([C@H]([C@@H]1O)F)O
InChI InChI=1S/C16H26FNO22P4/c17-9-10(21)6(3-19)36-16(12(9)23)37-42(28,29)39-44(32,33)40-43(30,31)38-41(26,27)34-4-7-11(22)13(24)14(35-7)5-1-2-8(20)18-15(5)25/h1-2,5-7,9-14,16,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,18,20,25)/t5?,6-,7-,9+,10-,11-,12-,13-,14+,16-/m1/s1
InChI Key SMNRFWMNPDABKZ-WVALLCKVSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
compound 34 [PMID:21528910] [1] | Up4 -[1]3'-deoxy-3'-fluoroglucose
Database Links Click here for help
GtoPdb PubChem SID 178102820
PubChem CID 91827350
Search Google for chemical match using the InChIKey SMNRFWMNPDABKZ-WVALLCKVSA-N
Search Google for chemicals with the same backbone SMNRFWMNPDABKZ
Search UniChem for chemical match using the InChIKey SMNRFWMNPDABKZ-WVALLCKVSA-N
Search UniChem for chemicals with the same backbone SMNRFWMNPDABKZ