Synonyms: 1D-myo-inositol 4,5-bisphosphate
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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8
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Rotatable bonds
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4
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Topological polar surface area
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234.06
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Molecular weight
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340
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XLogP
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-5.2
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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)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)O)O
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InChI
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InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2+,3-,4-,5+,6+/m0/s1
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InChI Key
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MCKAJXMRULSUKI-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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