5-[(6-chloranyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,7-dicyclopropyl-4-oxidanylidene-pyrimido[4,5-d]pyrimidin-2-olate

Systemtic Name: 5-[(6-chloranyl-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,7-dicyclopropyl-4-oxidanylidene-pyrimido[4,5-d]pyrimidin-2-olate Openeye Name: 5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,7-dicyclopropyl-4-oxo-pyrimido[4,5-d]pyrimidin-2-olate CAS Name: 5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylthio]-1,7-dicyclopropyl-4-oxo-2-pyrimido[4,5-d]pyrimidinolate IUPAC Name: 5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,7-dicyclopropyl-4-oxopyrimido[4,5-d]pyrimidin-2-olate Traditional Name: 5-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylthio]-1,7-dicyclopropyl-4-keto-pyrimido[4,5-d]pyrimidin-2-olate Formula: C21H18ClN4O4S- MolecularWeight: 457.91002

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1C2=NC3=C(C(=N2)SCC4=C5C(=CC(=C4)Cl)COCO5)C(=O)N=C(N3C6CC6)[O-]

Isomeric SMILES

C1CC1C2=NC3=C(C(=N2)SCC4=C5C(=CC(=C4)Cl)COCO5)C(=O)N=C(N3C6CC6)[O-]

InChI

InChI=1S/C21H19ClN4O4S/c22-13-5-11-7-29-9-30-16(11)12(6-13)8-31-20-15-18(23-17(24-20)10-1-2-10)26(14-3-4-14)21(28)25-19(15)27/h5-6,10,14H,1-4,7-9H2,(H,25,27,28)/p-1