7-[(2S)-3-(3-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione

Systemtic Name: 7-[(2S)-3-(3-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione Openeye Name: 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxy-propyl]-8-(isobutylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione IUPAC Name: 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methyl-8-(2-methylpropylamino)purine-2,6-dione Traditional Name: 7-[(2S)-3-(3-ethylphenoxy)-2-hydroxy-propyl]-8-(isobutylamino)-3-methyl-xanthine Formula: C21H29N5O4 MolecularWeight: 415.48606

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC=C1)OCC(CN2C3=C(N=C2NCC(C)C)N(C(=O)NC3=O)C)O

Isomeric SMILES

CCC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2NCC(C)C)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C21H29N5O4/c1-5-14-7-6-8-16(9-14)30-12-15(27)11-26-17-18(23-20(26)22-10-13(2)3)25(4)21(29)24-19(17)28/h6-9,13,15,27H,5,10-12H2,1-4H3,(H,22,23)(H,24,28,29)/t15-/m0/s1