[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-ethynyl-3-oxidanyl-oxolan-2-yl]methyl benzoate

Systemtic Name: [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-ethynyl-3-oxidanyl-oxolan-2-yl]methyl benzoate Openeye Name: [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-ethynyl-3-hydroxy-tetrahydrofuran-2-yl]methyl benzoate CAS Name: benzoic acid [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-ethynyl-3-hydroxy-2-oxolanyl]methyl ester IUPAC Name: [(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-ethynyl-3-hydroxyoxolan-2-yl]methyl benzoate Traditional Name: benzoic acid [(2R,3R,5R)-5-adenin-9-yl-3-ethynyl-3-hydroxy-tetrahydrofuran-2-yl]methyl ester Formula: C19H17N5O4 MolecularWeight: 379.36938

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Descriptors Computed from Structure

Canonical SMILES:

C#CC1(CC(OC1COC(=O)C2=CC=CC=C2)N3C=NC4=C3N=CN=C4N)O

Isomeric SMILES

C#C[C@@]1(C[C@@H](O[C@@H]1COC(=O)C2=CC=CC=C2)N3C=NC4=C3N=CN=C4N)O

InChI

InChI=1S/C19H17N5O4/c1-2-19(26)8-14(24-11-23-15-16(20)21-10-22-17(15)24)28-13(19)9-27-18(25)12-6-4-3-5-7-12/h1,3-7,10-11,13-14,26H,8-9H2,(H2,20,21,22)/t13-,14-,19+/m1/s1