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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H29Cl2N7O8
Molecular Weight 674.489
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

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

SMILES

NC(=O)C1(CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(Cl)C=C4)C5=CC=CC=C5Cl)NO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O

InChI

InChIKey=QCNHCLYCHSIJBA-AWZWVWSRSA-N
InChI=1S/C29H29Cl2N7O8/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)36-46-27-21(41)19(39)20(40)22(45-27)26(42)43/h1-8,13,19-22,27,36,39-41H,9-12H2,(H2,32,44)(H,42,43)/t19-,20-,21+,22-,27-/m0/s1

HIDE SMILES / InChI

Molecular Formula C29H29Cl2N7O8
Molecular Weight 674.489
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 Dec 16 16:08:32 GMT 2023
Edited
by admin
on Sat Dec 16 16:08:32 GMT 2023
Record UNII
XJN88C5NRE
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6S)-6-((4-CARBAMOYL-1-(8-(2-CHLOROPHENYL)-9-(4-CHLOROPHENYL)PURIN-6-YL)-4-PIPERIDYL)AMINO)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
CP-945,598 METABOLITE M17
Common Name English
Code System Code Type Description
FDA UNII
XJN88C5NRE
Created by admin on Sat Dec 16 16:08:32 GMT 2023 , Edited by admin on Sat Dec 16 16:08:32 GMT 2023
PRIMARY
PUBCHEM
154584816
Created by admin on Sat Dec 16 16:08:32 GMT 2023 , Edited by admin on Sat Dec 16 16:08:32 GMT 2023
PRIMARY
Related Record Type Details
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URINE