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Details

Stereochemistry ABSOLUTE
Molecular Formula C31H35N7O9
Molecular Weight 649.6523
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R)-6-((1-(7-BUT-2-YNYL-3-METHYL-1-((4-METHYLQUINAZOLIN-2-YL)METHYL)-2,6-DIOXO-PURIN-8-YL)-3-PIPERIDYL)OXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

CC#CCn1c2c(nc1N3CCC[C@]([H])(C3)O[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C(=O)O)O4)O)O)O)n(C)c(=O)n(Cc5nc(C)c6ccccc6n5)c2=O

InChI

InChIKey=RFUACFKYHRROQJ-RPGPYIDKSA-N
InChI=1S/C31H35N7O9/c1-4-5-13-37-21-26(35(3)31(45)38(27(21)42)15-20-32-16(2)18-10-6-7-11-19(18)33-20)34-30(37)36-12-8-9-17(14-36)46-29-24(41)22(39)23(40)25(47-29)28(43)44/h6-7,10-11,17,22-25,29,39-41H,8-9,12-15H2,1-3H3,(H,43,44)/t17-,22+,23+,24-,25+,29-/m1/s1

HIDE SMILES / InChI

Molecular Formula C31H35N7O9
Molecular Weight 649.6523
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 04:16:54 UTC 2021
Edited
by admin
on Sat Jun 26 04:16:54 UTC 2021
Record UNII
8V39NG6HX2
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R)-6-((1-(7-BUT-2-YNYL-3-METHYL-1-((4-METHYLQUINAZOLIN-2-YL)METHYL)-2,6-DIOXO-PURIN-8-YL)-3-PIPERIDYL)OXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
LINAGLIPTIN METABOLITE M650(1)
Common Name English
Code System Code Type Description
CAS
1297274-02-2
Created by admin on Sat Jun 26 04:16:54 UTC 2021 , Edited by admin on Sat Jun 26 04:16:54 UTC 2021
PRIMARY
FDA UNII
8V39NG6HX2
Created by admin on Sat Jun 26 04:16:54 UTC 2021 , Edited by admin on Sat Jun 26 04:16:54 UTC 2021
PRIMARY
PUBCHEM
138319965
Created by admin on Sat Jun 26 04:16:54 UTC 2021 , Edited by admin on Sat Jun 26 04:16:54 UTC 2021
PRIMARY
Related Record Type Details
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