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Details

Stereochemistry ABSOLUTE
Molecular Formula C24H27FN7O7
Molecular Weight 544.5132
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 1

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R,6R)-6-(7-TERT-BUTYL-3-(2-FLUOROPHENYL)-6-(1H-1,2,4-TRIAZOL-5-YLMETHOXY)-(1,2,4)TRIAZOLO(4,3-B)PYRIDAZIN-1-IUM-1-YL)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

CC(C)(C)c1cc2[n+](c(-c3ccccc3F)nn2[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C(=O)O)O4)O)O)O)nc1OCc5nc[nH]n5

InChI

InChIKey=DQCRLVCQHNNSAQ-KSSXRGRSSA-O
InChI=1S/C24H26FN7O7/c1-24(2,3)12-8-15-31(30-21(12)38-9-14-26-10-27-28-14)20(11-6-4-5-7-13(11)25)29-32(15)22-18(35)16(33)17(34)19(39-22)23(36)37/h4-8,10,16-19,22,33-35H,9H2,1-3H3,(H-,26,27,28,36,37)/p+1/t16-,17-,18+,19-,22+/m0/s1

HIDE SMILES / InChI

Molecular Formula C24H27FN7O7
Molecular Weight 544.5132
Charge 1
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 14:03:37 UTC 2021
Edited
by admin
on Sat Jun 26 14:03:37 UTC 2021
Record UNII
ZK7P16BAX4
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6R)-6-(7-TERT-BUTYL-3-(2-FLUOROPHENYL)-6-(1H-1,2,4-TRIAZOL-5-YLMETHOXY)-(1,2,4)TRIAZOLO(4,3-B)PYRIDAZIN-1-IUM-1-YL)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
TPA023 METABOLITE M2
Common Name English
Code System Code Type Description
PUBCHEM
154584806
Created by admin on Sat Jun 26 14:03:38 UTC 2021 , Edited by admin on Sat Jun 26 14:03:38 UTC 2021
PRIMARY
FDA UNII
ZK7P16BAX4
Created by admin on Sat Jun 26 14:03:38 UTC 2021 , Edited by admin on Sat Jun 26 14:03:38 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE