3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl (2R,3S)-3-methyl-2-phenyl-pentanoate

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl (2R,3S)-3-methyl-2-phenyl-pentanoate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl (2R,3S)-3-methyl-2-phenyl-pentanoate CAS Name: (2R,3S)-3-methyl-2-phenylpentanoic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl (2R,3S)-3-methyl-2-phenylpentanoate Traditional Name: (2R,3S)-3-methyl-2-phenyl-valeric acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C22H28N4O4 MolecularWeight: 412.48212

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C1=CC=CC=C1)C(=O)OCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

Isomeric SMILES

CC[C@H](C)[C@H](C1=CC=CC=C1)C(=O)OCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

InChI

InChI=1S/C22H28N4O4/c1-5-15(2)17(16-10-7-6-8-11-16)21(28)30-13-9-12-26-20(27)18-19(23-14-24(18)3)25(4)22(26)29/h6-8,10-11,14-15,17H,5,9,12-13H2,1-4H3/t15-,17+/m0/s1