8-[2-(dimethylazaniumyl)ethylamino]-3-methyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]-6-oxidanylidene-purin-2-olate

Systemtic Name: 8-[2-(dimethylazaniumyl)ethylamino]-3-methyl-7-[(2S)-3-(3-methylphenoxy)-2-oxidanyl-propyl]-6-oxidanylidene-purin-2-olate Openeye Name: 8-[2-(dimethylammonio)ethylamino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-6-oxo-purin-2-olate CAS Name: 8-[2-(dimethylammonio)ethylamino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-6-oxo-2-purinolate IUPAC Name: 8-[2-(dimethylazaniumyl)ethylamino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methyl-6-oxopurin-2-olate Traditional Name: 8-[2-(dimethylammonio)ethylamino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-6-keto-3-methyl-purin-2-olate Formula: C20H28N6O4 MolecularWeight: 416.47412

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NCC[NH+](C)C)N(C(=NC3=O)[O-])C)O

Isomeric SMILES

CC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2NCC[NH+](C)C)N(C(=NC3=O)[O-])C)O

InChI

InChI=1S/C20H28N6O4/c1-13-6-5-7-15(10-13)30-12-14(27)11-26-16-17(25(4)20(29)23-18(16)28)22-19(26)21-8-9-24(2)3/h5-7,10,14,27H,8-9,11-12H2,1-4H3,(H,21,22)(H,23,28,29)/t14-/m0/s1