(2S,3S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylazaniumyl)-3-methyl-pentanoate

Systemtic Name: (2S,3S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylazaniumyl)-3-methyl-pentanoate Openeye Name: (2S,3S)-2-(benzofuro[3,2-d]pyrimidin-4-ylammonio)-3-methyl-pentanoate CAS Name: (2S,3S)-2-(4-benzofuro[3,2-d]pyrimidinylammonio)-3-methylpentanoate IUPAC Name: (2S,3S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylazaniumyl)-3-methylpentanoate Traditional Name: (2S,3S)-2-(benzofuro[3,2-d]pyrimidin-4-ylammonio)-3-methyl-valerate Formula: C16H17N3O3 MolecularWeight: 299.32448

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)[O-])[NH2+]C1=NC=NC2=C1OC3=CC=CC=C32

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)[O-])[NH2+]C1=NC=NC2=C1OC3=CC=CC=C32

InChI

InChI=1S/C16H17N3O3/c1-3-9(2)12(16(20)21)19-15-14-13(17-8-18-15)10-6-4-5-7-11(10)22-14/h4-9,12H,3H2,1-2H3,(H,20,21)(H,17,18,19)/t9-,12-/m0/s1