1-acetamido-1-[(3R,4S)-6-cyano-2,2-dimethyl-3-oxidanyl-3,4-dihydrochromen-4-yl]-3-methyl-urea hydrate

Systemtic Name: 1-acetamido-1-[(3R,4S)-6-cyano-2,2-dimethyl-3-oxidanyl-3,4-dihydrochromen-4-yl]-3-methyl-urea hydrate Openeye Name: 1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]-3-methyl-urea hydrate CAS Name: 1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3-methylurea hydrate IUPAC Name: 1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea hydrate Traditional Name: 1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]-3-methyl-urea hydrate Formula: C16H22N4O5 MolecularWeight: 350.36968

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NN(C1C(C(OC2=C1C=C(C=C2)C#N)(C)C)O)C(=O)NC.O

Isomeric SMILES

CC(=O)NN([C@@H]1[C@H](C(OC2=C1C=C(C=C2)C#N)(C)C)O)C(=O)NC.O

InChI

InChI=1S/C16H20N4O4.H2O/c1-9(21)19-20(15(23)18-4)13-11-7-10(8-17)5-6-12(11)24-16(2,3)14(13)22;/h5-7,13-14,22H,1-4H3,(H,18,23)(H,19,21);1H2/t13-,14+;/m0./s1