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Details

Stereochemistry RACEMIC
Molecular Formula C23H26ClN7O5
Molecular Weight 515.9503
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-((4-((3-CHLORO-4-METHOXYBENZYL)AMINO)-5-((PYRIMIDIN-2-YLMETHYL)CARBAMOYL)PYRIMIDIN-2-YL)AMINO)-5-HYDROXYPENTANOIC ACID

SMILES

COc1ccc(cc1Cl)CN=c2c(cnc(NC(CCC(=O)O)CO)[nH]2)C(=NCc3ncccn3)O

InChI

InChIKey=PRFBRQCNRFBCHL-UHFFFAOYSA-N
InChI=1S/C23H26ClN7O5/c1-36-18-5-3-14(9-17(18)24)10-27-21-16(22(35)28-12-19-25-7-2-8-26-19)11-29-23(31-21)30-15(13-32)4-6-20(33)34/h2-3,5,7-9,11,15,32H,4,6,10,12-13H2,1H3,(H,28,35)(H,33,34)(H2,27,29,30,31)

HIDE SMILES / InChI

Molecular Formula C23H26ClN7O5
Molecular Weight 515.9503
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 05:33:37 UTC 2021
Edited
by admin
on Sat Jun 26 05:33:37 UTC 2021
Record UNII
2W6HE7B39T
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-((4-((3-CHLORO-4-METHOXYBENZYL)AMINO)-5-((PYRIMIDIN-2-YLMETHYL)CARBAMOYL)PYRIMIDIN-2-YL)AMINO)-5-HYDROXYPENTANOIC ACID
Systematic Name English
AVANAFIL METABOLITE M16
Common Name English
Code System Code Type Description
FDA UNII
2W6HE7B39T
Created by admin on Sat Jun 26 05:33:37 UTC 2021 , Edited by admin on Sat Jun 26 05:33:37 UTC 2021
PRIMARY
PUBCHEM
129012003
Created by admin on Sat Jun 26 05:33:37 UTC 2021 , Edited by admin on Sat Jun 26 05:33:37 UTC 2021
PRIMARY
Related Record Type Details
BINDER->LIGAND
For M16, protein binding was moderate and ranged from 82.6 to 85.7% 0.5 hr after avanafil administration.
BINDING
Related Record Type Details
PARENT -> METABOLITE INACTIVE
MAJOR
FECAL; PLASMA; URINE