U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula 3C20H24N2O2.5H2O.2H3O4P
Molecular Weight 1259.3194
Optical Activity UNSPECIFIED
Defined Stereocenters 12 / 12
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of QUININE PHOSPHATE PENTAHYDRATE

SMILES

C=C[C@@]1([H])CN2CC[C@@]1([H])C[C@@]2([H])[C@@]([H])(c3ccnc4ccc(cc34)OC)O.C=C[C@@]1([H])CN2CC[C@@]1([H])C[C@@]2([H])[C@@]([H])(c3ccnc4ccc(cc34)OC)O.C=C[C@@]1([H])CN2CC[C@@]1([H])C[C@@]2([H])[C@@]([H])(c3ccnc4ccc(cc34)OC)O.OP(=O)(O)O.OP(=O)(O)O.O.O.O.O.O

InChI

InChIKey=MWMLYBXRPSKZBK-IAKHVEHQSA-N
InChI=1S/3C20H24N2O2.2H3O4P.5H2O/c3*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;2*1-5(2,3)4;;;;;/h3*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2*(H3,1,2,3,4);5*1H2/t3*13-,14-,19-,20+;;;;;;;/m000......./s1

HIDE SMILES / InChI

Molecular Formula H2O
Molecular Weight 18.0153
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula H3O4P
Molecular Weight 97.9952
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C20H24N2O2
Molecular Weight 324.4175
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Description
Curator's Comment:: Treatment and Prevention of Malaria. Antimalarial Drug Chemistry, Action and Use. P. 47, Table 1.

QUININE PHOSPHATE, a salt of quinine, was formerly used for the treatment of malaria.

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 07:46:53 UTC 2021
Edited
by admin
on Sat Jun 26 07:46:53 UTC 2021
Record UNII
7AJC32Z9OD
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
QUININE PHOSPHATE PENTAHYDRATE
Common Name English
QUININE, PHOSPHATE (3:2) (SALT), PENTAHYDRATE
Common Name English
CINCHONAN-9-OL, 6'-METHOXY-, (8.ALPHA.,9R)-, PHOSPHATE (3:2) (SALT), PENTAHYDRATE
Common Name English
Classification Tree Code System Code
CFR 21 CFR 310.547
Created by admin on Sat Jun 26 07:46:53 UTC 2021 , Edited by admin on Sat Jun 26 07:46:53 UTC 2021
Code System Code Type Description
EPA CompTox
6119-62-6
Created by admin on Sat Jun 26 07:46:53 UTC 2021 , Edited by admin on Sat Jun 26 07:46:53 UTC 2021
PRIMARY
PUBCHEM
71586871
Created by admin on Sat Jun 26 07:46:53 UTC 2021 , Edited by admin on Sat Jun 26 07:46:53 UTC 2021
PRIMARY
FDA UNII
7AJC32Z9OD
Created by admin on Sat Jun 26 07:46:53 UTC 2021 , Edited by admin on Sat Jun 26 07:46:53 UTC 2021
PRIMARY
CAS
6119-62-6
Created by admin on Sat Jun 26 07:46:53 UTC 2021 , Edited by admin on Sat Jun 26 07:46:53 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE