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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H29Cl2N7O7
Molecular Weight 658.4903
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R,6R)-6-((4-CARBAMOYL-1-(8-(2-CHLOROPHENYL)-9-(4-CHLOROPHENYL)PURIN-6-YL)-4-PIPERIDYL)AMINO)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

c1ccc(c(c1)-c2nc3c(ncnc3n2-c4ccc(cc4)Cl)N5CCC(CC5)(C(=N)O)N[C@@]6([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C(=O)O)O6)O)O)O)Cl

InChI

InChIKey=ULZLLEDKKVITIO-OWCDONTQSA-N
InChI=1S/C29H29Cl2N7O7/c30-14-5-7-15(8-6-14)38-23(16-3-1-2-4-17(16)31)35-18-24(33-13-34-25(18)38)37-11-9-29(10-12-37,28(32)44)36-26-21(41)19(39)20(40)22(45-26)27(42)43/h1-8,13,19-22,26,36,39-41H,9-12H2,(H2,32,44)(H,42,43)/t19-,20-,21+,22-,26+/m0/s1

HIDE SMILES / InChI

Molecular Formula C29H29Cl2N7O7
Molecular Weight 658.4903
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 02:21:52 UTC 2021
Edited
by admin
on Sat Jun 26 02:21:52 UTC 2021
Record UNII
DW7L37298U
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6R)-6-((4-CARBAMOYL-1-(8-(2-CHLOROPHENYL)-9-(4-CHLOROPHENYL)PURIN-6-YL)-4-PIPERIDYL)AMINO)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
CP-945,598 METABOLITE M9A
Common Name English
Code System Code Type Description
FDA UNII
DW7L37298U
Created by admin on Sat Jun 26 02:21:52 UTC 2021 , Edited by admin on Sat Jun 26 02:21:52 UTC 2021
PRIMARY
PUBCHEM
154585097
Created by admin on Sat Jun 26 02:21:52 UTC 2021 , Edited by admin on Sat Jun 26 02:21:52 UTC 2021
PRIMARY
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