(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

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C24H27FN7O7
Molecular Weight	544.5123
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

Structure Search

SMILES

CC(C)(C)C1=CC2=[N+](N=C(N2N=C1OCC3=NC=NN3)C4=CC=CC=C4F)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O

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

Approval Year

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 Dec 16 16:10:25 GMT 2023 , Edited by admin on Sat Dec 16 16:10:25 GMT 2023

PRIMARY

FDA UNII

ZK7P16BAX4

Created by admin on Sat Dec 16 16:10:25 GMT 2023 , Edited by admin on Sat Dec 16 16:10:25 GMT 2023

PRIMARY

PARENT (METABOLITE)


					1FI3KTC550

MK-0777

SUBSTANCE RECORD


					ZK7P16BAX4

(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