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Small molecule Experimental
AACT ChEMBL Drug Central KEGG MeSH PubChem

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Chemistry

Mol. Mass

790.31

ALogP

-4.19

Rule of 5

No

Rule of 3

No
Details
  • SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
  • InChIKey: NMLMACJWHPHKGR-NCOIDOBVSA-N
    InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
  • Chirality: Racemic Mixture
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL221326   ChEMBL
diquafosol *

CHEMBL1767408   ChEMBL
diquafosol tetrasodium

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