ambroxol acefyllinate (Q19607226)

(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid - trans-4-[(2-amino-3,5-dibromobenzyl)amino]cyclohexanol (1:1) (English)

13 October 2016

chemical formula

C₂₂H₂₈Br₂N₆O₅

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CN1C(=O)N(C(=O)C2=C1N=CN2CC(=O)O)C.C1=C(C(=C(C=C1Br)Br)N)CNC2CCC(CC2)O

1 reference

ambroxol acefyllinate (English)

20 November 2016

isomeric SMILES

CN1C(=O)N(C(=O)C2=C1N=CN2CC(=O)O)C.C1=C(C(=C(C=C1Br)Br)N)CN[C@H]2CC[C@@H](CC2)O

1 reference

ambroxol acefyllinate (English)

InChI=1S/C13H18Br2N2O.C9H10N4O4/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h5-6,10-11,17-18H,1-4,7,16H2;4H,3H2,1-2H3,(H,14,15)/t10-,11-;

20 November 2016

Identifiers

InChI

1 reference

ambroxol acefyllinate (English)

IPUHJDQWESJTGD-PFWPSKEQSA-N

20 November 2016

InChIKey

1 reference

ambroxol acefyllinate (English)

20 November 2016

1 reference

ambroxol acefyllinate (English)

20 November 2016

1 reference

(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetic acid - trans-4-[(2-amino-3,5-dibromobenzyl)amino]cyclohexanol (1:1) (English)

DSSTOX compound identifier

20 November 2016

DSSTox substance ID

DTXSID60914235

0 references

0 references

1 reference

ambroxol acefyllinate (English)

20 November 2016

1 reference

6 July 2021

CAS no.: 96989-76-3 (English)

Ambroxol acefyllinate (English)

1 reference

ambroxol acefyllinate (English)