3-methyl-7-[(2R)-3-(4-nitrophenoxy)-2-oxidanyl-propyl]-6-oxidanylidene-8-(pentylamino)purin-2-olate

Systemtic Name: 3-methyl-7-[(2R)-3-(4-nitrophenoxy)-2-oxidanyl-propyl]-6-oxidanylidene-8-(pentylamino)purin-2-olate Openeye Name: 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-6-oxo-8-(pentylamino)purin-2-olate CAS Name: 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-6-oxo-8-(pentylamino)-2-purinolate IUPAC Name: 7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-3-methyl-6-oxo-8-(pentylamino)purin-2-olate Traditional Name: 8-(amylamino)-7-[(2R)-2-hydroxy-3-(4-nitrophenoxy)propyl]-6-keto-3-methyl-purin-2-olate Formula: C20H25N6O6- MolecularWeight: 445.4491

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCNC1=NC2=C(N1CC(COC3=CC=C(C=C3)[N+](=O)[O-])O)C(=O)N=C(N2C)[O-]

Isomeric SMILES

CCCCCNC1=NC2=C(N1C[C@H](COC3=CC=C(C=C3)[N+](=O)[O-])O)C(=O)N=C(N2C)[O-]

InChI

InChI=1S/C20H26N6O6/c1-3-4-5-10-21-19-22-17-16(18(28)23-20(29)24(17)2)25(19)11-14(27)12-32-15-8-6-13(7-9-15)26(30)31/h6-9,14,27H,3-5,10-12H2,1-2H3,(H,21,22)(H,23,28,29)/p-1/t14-/m1/s1