Synonyms: 5-methyl-tetrahydrofolate | 5-methyl-THF | 5-methyltetrahydrofolate
Compound class:
Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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12
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Hydrogen bond donors
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7
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Rotatable bonds
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10
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Topological polar surface area
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202.77
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Molecular weight
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459.19
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XLogP
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-0.49
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No. Lipinski's rules broken
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2
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SMILES / InChI / InChIKey
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Canonical SMILES
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OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC1CNc2c(N1C)c(=O)nc([nH]2)N
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Isomeric SMILES
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OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)NCC1CNc2c(N1C)c(=O)nc([nH]2)N
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InChI
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InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12?,13-/m1/s1
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InChI Key
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ZNOVTXRBGFNYRX-ZGTCLIOFSA-N
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