8-[[(2S)-butan-2-yl]amino]-3-methyl-7-[(2R)-2-oxidanyl-3-prop-2-enoxy-propyl]purine-2,6-dione

Systemtic Name: 8-[[(2S)-butan-2-yl]amino]-3-methyl-7-[(2R)-2-oxidanyl-3-prop-2-enoxy-propyl]purine-2,6-dione Openeye Name: 7-[(2R)-3-allyloxy-2-hydroxy-propyl]-3-methyl-8-[[(1S)-1-methylpropyl]amino]purine-2,6-dione CAS Name: 8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-[[(2S)-butan-2-yl]amino]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-3-methylpurine-2,6-dione Traditional Name: 7-[(2R)-3-allyloxy-2-hydroxy-propyl]-3-methyl-8-[[(1S)-1-methylpropyl]amino]xanthine Formula: C16H25N5O4 MolecularWeight: 351.4008

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC1=NC2=C(N1CC(COCC=C)O)C(=O)NC(=O)N2C

Isomeric SMILES

CC[C@H](C)NC1=NC2=C(N1C[C@H](COCC=C)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C16H25N5O4/c1-5-7-25-9-11(22)8-21-12-13(18-15(21)17-10(3)6-2)20(4)16(24)19-14(12)23/h5,10-11,22H,1,6-9H2,2-4H3,(H,17,18)(H,19,23,24)/t10-,11+/m0/s1