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1,1'-Ethylenebis[theophyline]
SpectraBase Compound ID FiCEo0Xn20u
InChI InChI=1S/C16H18N8O4/c1-19-7-17-11-9(19)13(25)23(15(27)21(11)3)5-6-24-14(26)10-12(18-8-20(10)2)22(4)16(24)28/h7-8H,5-6H2,1-4H3
InChIKey DHOOHIKQTUGDOW-UHFFFAOYSA-N
Mol Weight 386.37 g/mol
Molecular Formula C16H18N8O4
Exact Mass 386.145101 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 54I6Pt8bfvD
Name 1,1'-Ethylenebis[theophyline]
Alternate Name(s) 1-[2-(3,7-dimethyl-2,6-dioxo-1-purinyl)ethyl]-3,7-dimethylpurine-2,6-dione 1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)ethyl]-3,7-dimethylpurine-2,6-dione 1-[2-(3,7-dimethyl-2,6-dioxo-purin-1-yl)ethyl]-3,7-dimethyl-purine-2,6-dione 1-[2-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]ethyl]-3,7-dimethyl-purine-2,6-dione
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Formula C16H18N8O4
InChI InChI=1S/C16H18N8O4/c1-19-7-17-11-9(19)13(25)23(15(27)21(11)3)5-6-24-14(26)10-12(18-8-20(10)2)22(4)16(24)28/h7-8H,5-6H2,1-4H3
InChIKey DHOOHIKQTUGDOW-UHFFFAOYSA-N
Molecular Weight 386.372 g/mol
SMILES c12c(C(N(CCN3C(N(C)c4c(C3=O)[n](cn4)C)=O)C(N2C)=O)=O)[n](C)cn1
SPLASH splash10-0a4r-0495000000-c092e1ad166494a4051f
Source of Spectrum AJ-67-207-4
Wiley ID 772566