Quadrinal
[CAS# 78515-92-1]

Identification

• Name: Quadrinal
• Synonyms: Calcium; Potassium; 1,3-Dimethyl-7H-Purine-2,6-Dione; 5-Ethyl-5-Phenyl-Hexahydropyrimidine-2,4,6-Trione; 2-Hydroxybenzoate; (1R,2S)-2-Methylamino-1-Phenyl-Propan-1-Ol
• Molecular Formula: C₄₃H₄₆CaClIKN₇O₁₂
• Molecular Weight: 1094.41
• CAS Registry Number: 78515-92-1
• SMILES: OC1=CC=CC=C1C([O-])=O.N3C(=O)C(CC)(C2=CC=CC=C2)C(=O)NC3=O.N([C@H]([C@H](O)C4=CC=CC=C4)C)C.N6(C5=C([NH]C=N5)C(=O)N(C6=O)C)C.C([O-])(=O)C7=CC=CC=C7O.[H+].[I-].[K+].[Ca++].[Cl-]
• InChI: 1S/C12H12N2O3.C10H15NO.C7H8N4O2.2C7H6O3.Ca.ClH.HI.K/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;1-8(11-2)10(12)9-6-4-3-5-7-9;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;2*8-6-4-2-1-3-5(6)7(9)10;;;;/h3-7H,2H2,1H3,(H2,13,14,15,16,17);3-8,10-12H,1-2H3;3H,1-2H3,(H,8,9);2*1-4,8H,(H,9,10);;2*1H;/q;;;;;+2;;;+1/p-3/t;8-,10-;;;;;;;/m.0......./s1
• InChIKey: JPLZJURKBSZESN-HQCFJGRNSA-K