1,7-dicyclopropyl-4-oxidanylidene-5-(3-phenoxypropylsulfanyl)pyrimido[4,5-d]pyrimidin-2-olate

Systemtic Name: 1,7-dicyclopropyl-4-oxidanylidene-5-(3-phenoxypropylsulfanyl)pyrimido[4,5-d]pyrimidin-2-olate Openeye Name: 1,7-dicyclopropyl-4-oxo-5-(3-phenoxypropylsulfanyl)pyrimido[4,5-d]pyrimidin-2-olate CAS Name: 1,7-dicyclopropyl-4-oxo-5-(3-phenoxypropylthio)-2-pyrimido[4,5-d]pyrimidinolate IUPAC Name: 1,7-dicyclopropyl-4-oxo-5-(3-phenoxypropylsulfanyl)pyrimido[4,5-d]pyrimidin-2-olate Traditional Name: 1,7-dicyclopropyl-4-keto-5-(3-phenoxypropylthio)pyrimido[4,5-d]pyrimidin-2-olate Formula: C21H21N4O3S- MolecularWeight: 409.48144

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1C2=NC3=C(C(=N2)SCCCOC4=CC=CC=C4)C(=O)N=C(N3C5CC5)[O-]

Isomeric SMILES

C1CC1C2=NC3=C(C(=N2)SCCCOC4=CC=CC=C4)C(=O)N=C(N3C5CC5)[O-]

InChI

InChI=1S/C21H22N4O3S/c26-19-16-18(25(14-9-10-14)21(27)24-19)22-17(13-7-8-13)23-20(16)29-12-4-11-28-15-5-2-1-3-6-15/h1-3,5-6,13-14H,4,7-12H2,(H,24,26,27)/p-1