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Details

Stereochemistry ABSOLUTE
Molecular Formula C30H36N8O4
Molecular Weight 572.658
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of LINAGLIPTIN N-BOC IMPURITY

SMILES

CC#CCN1C(=NC2=C1C(=O)N(CC3=NC4=CC=CC=C4C(C)=N3)C(=O)N2C)N5CCC[C@H](C5)NC(=O)OC(C)(C)C

InChI

InChIKey=PQEIZFATTRGTNW-HXUWFJFHSA-N
InChI=1S/C30H36N8O4/c1-7-8-16-37-24-25(34-27(37)36-15-11-12-20(17-36)32-28(40)42-30(3,4)5)35(6)29(41)38(26(24)39)18-23-31-19(2)21-13-9-10-14-22(21)33-23/h9-10,13-14,20H,11-12,15-18H2,1-6H3,(H,32,40)/t20-/m1/s1

HIDE SMILES / InChI

Molecular Formula C30H36N8O4
Molecular Weight 572.658
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Jul 07 00:02:34 UTC 2023
Edited
by admin
on Fri Jul 07 00:02:34 UTC 2023
Record UNII
N3W7W93LXJ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
LINAGLIPTIN N-BOC IMPURITY
Common Name English
CARBAMIC ACID, N-((3R)-1-(7-(2-BUTYN-1-YL)-2,3,6,7-TETRAHYDRO-3-METHYL-1-((4-METHYL-2-QUINAZOLINYL)METHYL)-2,6-DIOXO-1H-PURIN-8-YL)-3-PIPERIDINYL)-, 1,1-DIMETHYLETHYL ESTER
Systematic Name English
Code System Code Type Description
FDA UNII
N3W7W93LXJ
Created by admin on Fri Jul 07 00:02:34 UTC 2023 , Edited by admin on Fri Jul 07 00:02:34 UTC 2023
PRIMARY
EPA CompTox
DTXSID80109974
Created by admin on Fri Jul 07 00:02:34 UTC 2023 , Edited by admin on Fri Jul 07 00:02:34 UTC 2023
PRIMARY
CAS
668273-75-4
Created by admin on Fri Jul 07 00:02:34 UTC 2023 , Edited by admin on Fri Jul 07 00:02:34 UTC 2023
PRIMARY
PUBCHEM
66754802
Created by admin on Fri Jul 07 00:02:34 UTC 2023 , Edited by admin on Fri Jul 07 00:02:34 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY