(5S)-4-azanyl-5-(4-methylphenyl)-3-(3-oxidanylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol

Systemtic Name: (5S)-4-azanyl-5-(4-methylphenyl)-3-(3-oxidanylpropyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol Openeye Name: (5S)-4-amino-3-(3-hydroxypropyl)-5-(p-tolyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol CAS Name: (5S)-4-amino-3-(3-hydroxypropyl)-5-(4-methylphenyl)-5H-[1]benzopyrano[2,3-d]pyrimidin-3-ium-8-ol IUPAC Name: (5S)-4-amino-3-(3-hydroxypropyl)-5-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol Traditional Name: (5S)-4-amino-3-(3-hydroxypropyl)-5-(p-tolyl)-5H-chromeno[2,3-d]pyrimidin-3-ium-8-ol Formula: C21H22N3O3+ MolecularWeight: 364.41768

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2C3=C(C=C(C=C3)O)OC4=C2C(=[N+](C=N4)CCCO)N

Isomeric SMILES

CC1=CC=C(C=C1)[C@H]2C3=C(C=C(C=C3)O)OC4=C2C(=[N+](C=N4)CCCO)N

InChI

InChI=1S/C21H21N3O3/c1-13-3-5-14(6-4-13)18-16-8-7-15(26)11-17(16)27-21-19(18)20(22)24(12-23-21)9-2-10-25/h3-8,11-12,18,22,25-26H,2,9-10H2,1H3/p+1/t18-/m0/s1