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GtoPdb Ligand ID: 1770

Synonyms: INS 50589 | INS-50589 | INS50589
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 13
Hydrogen bond donors 4
Rotatable bonds 10
Topological polar surface area 188.99
Molecular weight 532.15
XLogP 0.01
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCNC(=O)Nc1ncnc2c1ncn2C1OC(C2C1OC(O2)C=Cc1ccccc1)COP(=O)(O)O
Isomeric SMILES CCNC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@@H]2[C@H]1O[C@H](O2)/C=C/c1ccccc1)COP(=O)(O)O
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
InChI Key NXHAXEBZOXCDKD-XIXRRVGJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(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
International Nonproprietary Names Click here for help
INN number INN
8830 regrelor
Synonyms Click here for help
INS 50589 | INS-50589 | INS50589
Database Links Click here for help
CAS Registry No. 787548-03-2 (source: Scifinder)
ChEMBL Ligand CHEMBL1162175
GtoPdb PubChem SID 135650403
PubChem CID 11273179
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UniChem Compound Search for chemical match using the InChIKey NXHAXEBZOXCDKD-XIXRRVGJSA-N
UniChem Connectivity Search for chemical match using the InChIKey NXHAXEBZOXCDKD-XIXRRVGJSA-N