U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C25H32N6O8
Molecular Weight 544.557
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (3R,4R)-4-AMINO-1-((4-((3-METHOXYPHENYL)AMINO)PYRROLO(2,1-F)(1,2,4)TRIAZIN-5-YL)METHYL)-3-PIPERIDINYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID

SMILES

[H][C@@]5(O[C@@H]1CN(CC2=C3N(C=C2)N=CN=C3NC4=CC=CC(OC)=C4)CC[C@H]1N)O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O

InChI

InChIKey=KYZSOPIZDMFUBC-QPCGIFMOSA-N
InChI=1S/C25H32N6O8/c1-37-15-4-2-3-14(9-15)29-23-18-13(5-8-31(18)28-12-27-23)10-30-7-6-16(26)17(11-30)38-25-21(34)19(32)20(33)22(39-25)24(35)36/h2-5,8-9,12,16-17,19-22,25,32-34H,6-7,10-11,26H2,1H3,(H,35,36)(H,27,28,29)/t16-,17-,19+,20+,21-,22+,25-/m1/s1

HIDE SMILES / InChI

Molecular Formula C25H32N6O8
Molecular Weight 544.557
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 14:55:55 GMT 2023
Edited
by admin
on Sat Dec 16 14:55:55 GMT 2023
Record UNII
VH4Z533Q9P
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(3R,4R)-4-AMINO-1-((4-((3-METHOXYPHENYL)AMINO)PYRROLO(2,1-F)(1,2,4)TRIAZIN-5-YL)METHYL)-3-PIPERIDINYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
Systematic Name English
BMS-690514 METABOLITE M6
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3R,4R)-4-AMINO-1-((4-((3-METHOXYPHENYL)AMINO)PYRROLO(2,1-F)(1,2,4)TRIAZIN-5-YL)METHYL)-3-PIPERIDINYL
Systematic Name English
ETHER GLUCURONIDE CONJUGATE OF BMS690514
Common Name English
Code System Code Type Description
CAS
1239518-78-5
Created by admin on Sat Dec 16 14:55:55 GMT 2023 , Edited by admin on Sat Dec 16 14:55:55 GMT 2023
PRIMARY
FDA UNII
VH4Z533Q9P
Created by admin on Sat Dec 16 14:55:55 GMT 2023 , Edited by admin on Sat Dec 16 14:55:55 GMT 2023
PRIMARY
PUBCHEM
156596416
Created by admin on Sat Dec 16 14:55:55 GMT 2023 , Edited by admin on Sat Dec 16 14:55:55 GMT 2023
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
IC50
TARGET -> INHIBITOR
IC50
Related Record Type Details
PARENT -> METABOLITE
MAJOR
PLASMA; URINE