4-phenylpyrimido[4,5-d]pyrimidin-8-ium-2,5,7-triamine phosphate

Systemtic Name: 4-phenylpyrimido[4,5-d]pyrimidin-8-ium-2,5,7-triamine phosphate Openeye Name: 4-phenylpyrimido[4,5-d]pyrimidin-8-ium-2,5,7-triamine phosphate CAS Name: 4-phenylpyrimido[4,5-d]pyrimidin-8-ium-2,5,7-triamine phosphate IUPAC Name: 4-phenylpyrimido[4,5-d]pyrimidin-8-ium-2,5,7-triamine phosphate Traditional Name: (2,5-diamino-4-phenyl-pyrimido[4,5-d]pyrimidin-8-ium-7-yl)amine phosphate Formula: C36H36N21O4P MolecularWeight: 857.783101

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C3C(=NC(=[NH+]C3=NC(=N2)N)N)N.C1=CC=C(C=C1)C2=C3C(=NC(=[NH+]C3=NC(=N2)N)N)N.C1=CC=C(C=C1)C2=C3C(=NC(=[NH+]C3=NC(=N2)N)N)N.[O-]P(=O)([O-])[O-]

Isomeric SMILES

C1=CC=C(C=C1)C2=C3C(=NC(=[NH+]C3=NC(=N2)N)N)N.C1=CC=C(C=C1)C2=C3C(=NC(=[NH+]C3=NC(=N2)N)N)N.C1=CC=C(C=C1)C2=C3C(=NC(=[NH+]C3=NC(=N2)N)N)N.[O-]P(=O)([O-])[O-]

InChI

InChI=1S/3C12H11N7.H3O4P/c3*13-9-7-8(6-4-2-1-3-5-6)16-11(14)18-10(7)19-12(15)17-9;1-5(2,3)4/h3*1-5H,(H6,13,14,15,16,17,18,19);(H3,1,2,3,4)