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

Details

Stereochemistry ABSOLUTE
Molecular Formula C28H26N4O7S
Molecular Weight 562.594
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of PF-04621675

SMILES

CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(\C=C\C4=CC=CC=N4)=NN3[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O

InChI

InChIKey=YYKQABKSJYLETI-GCBNXPIGSA-N
InChI=1S/C28H26N4O7S/c1-29-26(36)18-7-2-3-8-21(18)40-16-10-11-17-19(12-9-15-6-4-5-13-30-15)31-32(20(17)14-16)27-24(35)22(33)23(34)25(39-27)28(37)38/h2-14,22-25,27,33-35H,1H3,(H,29,36)(H,37,38)/b12-9+/t22-,23-,24+,25-,27+/m0/s1

HIDE SMILES / InChI

Molecular Formula C28H26N4O7S
Molecular Weight 562.594
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
I7W61FSA1A
Record Status Validated (UNII)
Record Version