(2S,3S,4R,5R)-5-[6-[5-[2-[4-[(E)-2-[(5Z)-5-[[1-bis(fluoranyl)boranyl-5-thiophen-2-yl-pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanoylamino]pentylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolane-2-carboxylic acid

Systemtic Name: (2S,3S,4R,5R)-5-[6-[5-[2-[4-[(E)-2-[(5Z)-5-[[1-bis(fluoranyl)boranyl-5-thiophen-2-yl-pyrrol-2-yl]methylidene]pyrrol-2-yl]ethenyl]phenoxy]ethanoylamino]pentylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolane-2-carboxylic acid Openeye Name: (2S,3S,4R,5R)-5-[6-[5-[[2-[4-[(E)-2-[(5Z)-5-[[1-difluoroboranyl-5-(2-thienyl)pyrrol-2-yl]methylene]pyrrol-2-yl]vinyl]phenoxy]acetyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-carboxylic acid CAS Name: (2S,3S,4R,5R)-5-[6-[5-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-yl-2-pyrrolyl)methylidene]-2-pyrrolyl]ethenyl]phenoxy]-1-oxoethyl]amino]pentylamino]-9-purinyl]-3,4-dihydroxy-2-oxolanecarboxylic acid IUPAC Name: (2S,3S,4R,5R)-5-[6-[5-[[2-[4-[(E)-2-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]ethenyl]phenoxy]acetyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolane-2-carboxylic acid Traditional Name: (2S,3S,4R,5R)-5-[6-[5-[[2-[4-[(E)-2-[(5Z)-5-[[1-difluoroboranyl-5-(2-thienyl)pyrrol-2-yl]methylene]pyrrol-2-yl]vinyl]phenoxy]acetyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-carboxylic acid Formula: C38H37BF2N8O7S MolecularWeight: 798.622586

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Descriptors Computed from Structure

Canonical SMILES:

B(N1C(=CC=C1C2=CC=CS2)C=C3C=CC(=N3)C=CC4=CC=C(C=C4)OCC(=O)NCCCCCNC5=NC=NC6=C5N=CN6C7C(C(C(O7)C(=O)O)O)O)(F)F

Isomeric SMILES

B(N1C(=CC=C1C2=CC=CS2)/C=C\3/C=CC(=N3)/C=C/C4=CC=C(C=C4)OCC(=O)NCCCCCNC5=NC=NC6=C5N=CN6[C@H]7[C@@H]([C@@H]([C@H](O7)C(=O)O)O)O)(F)F

InChI

InChI=1S/C38H37BF2N8O7S/c40-39(41)49-26(12-15-28(49)29-5-4-18-57-29)19-25-11-10-24(47-25)9-6-23-7-13-27(14-8-23)55-20-30(50)42-16-2-1-3-17-43-35-31-36(45-21-44-35)48(22-46-31)37-33(52)32(51)34(56-37)38(53)54/h4-15,18-19,21-22,32-34,37,51-52H,1-3,16-17,20H2,(H,42,50)(H,53,54)(H,43,44,45)/b9-6+,25-19-/t32-,33+,34-,37+/m0/s1