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2-[p-[N-[2,4-Diaminopteridin-6-ylmethyl]-N-methylamino]benzoylamino]pentane
SpectraBase Compound ID 4rTJH6BmFqH
InChI InChI=1S/C20H26N8O/c1-4-5-12(2)24-19(29)13-6-8-15(9-7-13)28(3)11-14-10-23-18-16(25-14)17(21)26-20(22)27-18/h6-10,12H,4-5,11H2,1-3H3,(H,24,29)(H4,21,22,23,26,27)
InChIKey SEOUDLUVPQXRMF-UHFFFAOYSA-N
Mol Weight 394.48 g/mol
Molecular Formula C20H26N8O
Exact Mass 394.222957 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HYpFTRFACbE
Name 2-[p-[N-[2,4-Diaminopteridin-6-ylmethyl]-N-methylamino]benzoylamino]pentane
Comments Computed using HOSE algorithm
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Exact Mass 394.222957488 u
Formula C20H26N8O
InChI InChI=1S/C20H26N8O/c1-4-5-12(2)24-19(29)13-6-8-15(9-7-13)28(3)11-14-10-23-18-16(25-14)17(21)26-20(22)27-18/h6-10,12H,4-5,11H2,1-3H3,(H,24,29)(H4,21,22,23,26,27)
InChIKey SEOUDLUVPQXRMF-UHFFFAOYSA-N
Molecular Weight 394.483 g/mol
SMILES C1=C(CN(C)C2=CC=C(C(NC(CCC)C)=O)C=C2)N=C2C(=N1)N=C(N=C2N)N