(Q27095710)

Isavuconazonium (English)

4 October 2016

chemical formula

C₃₅H₃₅F₂N₈O₅S⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)COC(=O)CNC)(C5=C(C=CC(=C5)F)F)O

1 reference

Isavuconazonium (English)

19 November 2016

isomeric SMILES

C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)COC(=O)CNC)(C5=C(C=CC(=C5)F)F)O

1 reference

InChI=1S/C35H35F2N8O5S/c1-22(33-42-30(18-51-33)25-9-7-24(15-38)8-10-25)35(48,28-14-27(36)11-12-29(28)37)19-45-21-44(20-41-45)23(2)50-34(47)43(4)32-26(6-5-13-40-32)17-49-31(46)16-39-3/h5-14,18,20-23,39,48H,16-17,19H2,1-4H3/q+1/t22-,23?,35+/m0/s1

Isavuconazonium (English)

19 November 2016

1 reference

14 February 2018

Identifiers

InChI

1 reference

Isavuconazonium (English)

RSWOJTICKMKTER-QXLBVTBOSA-N

19 November 2016

InChIKey

2 references

Isavuconazonium (English)

Global Substance Registration System

19 November 2016

stated in

ChEBI release 2020-09-01

CAS Registry Number

742049-41-8

2 references

stated in

UNII

VH2L779W8Q

isavuconazonium (English)

RSWOJTICKMKTER-QXLBVTBOSA-N

19 November 2016

InChIKey

8 April 2021

https://commonchemistry.cas.org/detail?cas_rn=742049-41-8

1 reference

Isavuconazonium ion (English)

19 November 2016

1 reference

Isavuconazonium (English)

19 November 2016

ChEBI ID

85978

mapping relation type

1 reference

ISAVUCONAZONIUM (English)

19 November 2016

1 reference

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

ISAVUCONAZONIUM (English)

19 November 2016

1 reference

1 reference

DSSTOX compound identifier

0 references

1 reference

Global Substance Registration System

UNII

VH2L779W8Q

isavuconazonium (English)

19 November 2016

1 reference

Global Substance Registration System

Isavuconazonium (English)

19 November 2016

1 reference

UNII

VH2L779W8Q

isavuconazonium (English)