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

Systemtic Name: 8-(diethylamino)-7-[(2S)-3-(3-ethylphenoxy)-2-oxidanyl-propyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(diethylamino)-7-[(2S)-3-(3-ethylphenoxy)-2-hydroxy-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(diethylamino)-7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(diethylamino)-7-[(2S)-3-(3-ethylphenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(diethylamino)-7-[(2S)-3-(3-ethylphenoxy)-2-hydroxy-propyl]-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=C2N(CC)CC)N(C(=O)NC3=O)C)O

Isomeric SMILES

CCC1=CC(=CC=C1)OC[C@H](CN2C3=C(N=C2N(CC)CC)N(C(=O)NC3=O)C)O

InChI

InChI=1S/C21H29N5O4/c1-5-14-9-8-10-16(11-14)30-13-15(27)12-26-17-18(22-20(26)25(6-2)7-3)24(4)21(29)23-19(17)28/h8-11,15,27H,5-7,12-13H2,1-4H3,(H,23,28,29)/t15-/m0/s1