2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-oxidanyl-ethanone

Systemtic Name: 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-oxidanyl-ethanone Openeye Name: 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxy-ethanone CAS Name: 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone IUPAC Name: 2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxyethanone Traditional Name: 2-[(2S,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran-2-yl]-1-[4-(bromomethyl)phenyl]-2-hydroxy-ethanone Formula: C18H18BrN5O5 MolecularWeight: 464.27002

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CBr)C(=O)C(C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O)O

Isomeric SMILES

C1=CC(=CC=C1CBr)C(=O)C([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O)O

InChI

InChI=1S/C18H18BrN5O5/c19-5-8-1-3-9(4-2-8)11(25)12(26)15-13(27)14(28)18(29-15)24-7-23-10-16(20)21-6-22-17(10)24/h1-4,6-7,12-15,18,26-28H,5H2,(H2,20,21,22)/t12?,13-,14+,15+,18+/m0/s1