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Substance Name: (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
RN: 1297274-02-2
UNII: 8V39NG6HX2
InChIKey: RFUACFKYHRROQJ-RPGPYIDKSA-N

Molecular Formula

  • C31-H35-N7-O9

Molecular Weight

  • 649.6575
 
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Names and Synonyms

Name of Substance

  • (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

Synonyms

  • (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
  • Linagliptin metabolite m650(1)
  • UNII-8V39NG6HX2

Registry Numbers

CAS Registry Number

  • 1297274-02-2

FDA UNII

  • 8V39NG6HX2

System Generated Number

  • 1297274022

Structure Descriptors

InChI

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

InChIKey

RFUACFKYHRROQJ-RPGPYIDKSA-N

Smiles

CC#CCn1c(nc2N(C)C(=O)N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N5CCC[C@H](C5)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O