CFAM Mol ID	CFAMM00302645
Family	CFFID4113 Inositol 1,4,5-trisphosphate receptor type 3 Ligand 5'-deoxy-5'-phenyladenophostin A Family
Superfamily	CFSID2779 Inositol 1,4,5-trisphosphate receptor type 3 Ligand 5'-deoxy-5'-phenyladenophostin A Superfamily
Class	CFCCD476 Class 1289
External ID	CHEMBL1162175	External Source	CHEMBL
PubChem CID	11273179	Functional Category	Bioactive
Molecule Name	Regrelor
IUPAC Name	[(2S,3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
Synonyms	UNII-Q6C8TY6SW1;INS50589;Regrelor [INN];Q6C8TY6SW1;GTPL1770;[(2S,3aR,4R,6R,6aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[4,3-d][1,3]dioxol-4-yl]methyl dihydrogen phosphate;787548-03-2
InChi	InChI=1S/C22H25N6O8P/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29)/b9-8+/t14-,15+,17-,18-,21-/m1/s1
InChiKey	NXHAXEBZOXCDKD-XIXRRVGJSA-N
Formula	C22H25N6O8P	Molecular Weight	532.44
Cross Link	CHEMBL1162175
Structure

Statistics of CFAM Database

CFAM currently contains 490,279 molecules in 87,136 families, 34,880 superfamilies and 11,643 classes.

How to cite our database

C. Zhang, L. Tao, C. Qin, P. Zhang, S.Y. Chen, X. Zeng, F. Xu, Z. Chen, S.Y. Yang and Y.Z. CFam: A Chemical Families Database Based on Iterative Selection of Functional Seeds and Seed-Directed Compound Clustering. Nucl. Acids Res. 43 (D1): D558-D565 (2015) (First published online: November 20, 2014).

Last update by

2014.08.29

48680 visits since 2014 .........

Dr. Chen Yuzong

Deputy Director of Center for Computational Science and Engineering
Professor in Department of Pharmacy
National University of Singapore, Singapore

All rights reserved.