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Details

Stereochemistry ABSOLUTE
Molecular Formula C23H32F3N5O4.C5H12O
Molecular Weight 587.6747
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Nirmatrelvir MTBE Solvate

SMILES

COC(C)(C)C.[H][C@]12CN([C@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C

InChI

InChIKey=DDJIAJAROZGFHS-PHOKCBTLSA-N
InChI=1S/C23H32F3N5O4.C5H12O/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32;1-5(2,3)6-4/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35);1-4H3/t11-,12-,13-,14-,15-,16+;/m0./s1

HIDE SMILES / InChI

Molecular Formula C23H32F3N5O4
Molecular Weight 499.5265
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula C5H12O
Molecular Weight 88.1482
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Fri Jul 07 00:39:26 UTC 2023
Edited
by admin
on Fri Jul 07 00:39:26 UTC 2023
Record UNII
38642DG4UE
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Nirmatrelvir MTBE Solvate
Common Name English
3-Azabicyclo[3.1.0]hexane-2-carboxamide, N-[(1S)-1-cyano-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl]-3-[(2S)-3,3-dimethyl-1-oxo-2-[(2,2,2-trifluoroacetyl)amino]butyl]-6,6-dimethyl-, compd. with 2-methoxy-2-methylpropane (1:1), (1R,2S,5S)-
Systematic Name English
PF-07321332 MTBE Solvate
Code English
Code System Code Type Description
CAS
2755812-44-1
Created by admin on Fri Jul 07 00:39:26 UTC 2023 , Edited by admin on Fri Jul 07 00:39:26 UTC 2023
PRIMARY
FDA UNII
38642DG4UE
Created by admin on Fri Jul 07 00:39:26 UTC 2023 , Edited by admin on Fri Jul 07 00:39:26 UTC 2023
PRIMARY
PUBCHEM
164971185
Created by admin on Fri Jul 07 00:39:26 UTC 2023 , Edited by admin on Fri Jul 07 00:39:26 UTC 2023
PRIMARY
Related Record Type Details
ANHYDROUS->SOLVATE
PARENT -> SALT/SOLVATE
Related Record Type Details
ACTIVE MOIETY