Synonyms: 1D-myo-inositol 3,4,5,6-tetrakisphosphate
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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18
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Hydrogen bond donors
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10
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Rotatable bonds
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8
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Topological polar surface area
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346.74
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Molecular weight
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499.93
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XLogP
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-8.52
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No. Lipinski's rules broken
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2
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(C(C1O)OP(=O)(O)O)OP(=O)(O)O
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Isomeric SMILES
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O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)OP(=O)(O)O)OP(=O)(O)O
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InChI
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InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1
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InChI Key
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MRVYFOANPDTYBY-UZAAGFTCSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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