mirabegron O-glucuronide (Q27279241)

UNII-GR82L4OOM4 (English)

14 October 2016

chemical formula

C₂₇H₃₂N₄O₈S

1 reference

UNII-GR82L4OOM4 (English)

20 November 2016

canonical SMILES

C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)OC4C(C(C(C(O4)C(=O)O)O)O)O

1 reference

UNII-GR82L4OOM4 (English)

20 November 2016

isomeric SMILES

C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

1 reference

UNII-GR82L4OOM4 (English)

InChI=1S/C27H32N4O8S/c28-27-31-18(14-40-27)12-20(32)30-17-8-6-15(7-9-17)10-11-29-13-19(16-4-2-1-3-5-16)38-26-23(35)21(33)22(34)24(39-26)25(36)37/h1-9,14,19,21-24,26,29,33-35H,10-13H2,(H2,28,31)(H,30,32)(H,36,37)/t19-,21-,22-,23+,24-,26+/m0/s1

20 November 2016

Identifiers

InChI

1 reference

UNII-GR82L4OOM4 (English)

SKLQDOWMJNKLOR-JBWRIQTRSA-N

20 November 2016

InChIKey

1 reference

Global Substance Registration System

UNII-GR82L4OOM4 (English)

20 November 2016

1 reference

UNII

GR82L4OOM4

mirabegron O-glucuronide (English)

20 November 2016

1 reference

(1R)-2-{[2-(4-{[(2-Amino-1,3-thiazol-4-yl)acetyl]amino}phenyl)ethyl]amino}-1-phenylethyl beta-D-glucopyranosiduronic acid (English)

20 November 2016

2 references

UNII-GR82L4OOM4 (English)

matched by identifier from

20 November 2016

InChIKey

SKLQDOWMJNKLOR-JBWRIQTRSA-N

1 reference

Global Substance Registration System

CHEMBL3542407 (English)

20 November 2016

1 reference

2 references

UNII

GR82L4OOM4

mirabegron O-glucuronide (English)