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

Systemtic Name: [5-(6-aminopurin-9-yl)-3-oxidanyl-3-phosphonato-oxolan-2-yl]methyl benzoate Openeye Name: [5-(6-aminopurin-9-yl)-3-hydroxy-3-phosphonato-tetrahydrofuran-2-yl]methyl benzoate CAS Name: benzoic acid [5-(6-aminopurin-9-yl)-3-hydroxy-3-phosphonato-2-oxolanyl]methyl ester IUPAC Name: [5-(6-aminopurin-9-yl)-3-hydroxy-3-phosphonatooxolan-2-yl]methyl benzoate Traditional Name: benzoic acid (5-adenin-9-yl-3-hydroxy-3-phosphonato-tetrahydrofuran-2-yl)methyl ester Formula: C17H16N5O7P-2 MolecularWeight: 433.312001

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Descriptors Computed from Structure

Canonical SMILES:

C1C(OC(C1(O)P(=O)([O-])[O-])COC(=O)C2=CC=CC=C2)N3C=NC4=C3N=CN=C4N

Isomeric SMILES

C1C(OC(C1(O)P(=O)([O-])[O-])COC(=O)C2=CC=CC=C2)N3C=NC4=C3N=CN=C4N

InChI

InChI=1S/C17H18N5O7P/c18-14-13-15(20-8-19-14)22(9-21-13)12-6-17(24,30(25,26)27)11(29-12)7-28-16(23)10-4-2-1-3-5-10/h1-5,8-9,11-12,24H,6-7H2,(H2,18,19,20)(H2,25,26,27)/p-2