Synonyms: Uridine-5'-α,β-methylene-diphosphate triethylammonium salt
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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11
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Hydrogen bond donors
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6
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Rotatable bonds
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6
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Topological polar surface area
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228.23
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Molecular weight
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402.02
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XLogP
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-4.03
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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(COP(=O)(CP(=O)(O)O)O)OC(C1O)n1ccc(=O)[nH]c1=O
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Isomeric SMILES
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O[C@@H]1[C@@H](COP(=O)(CP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
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InChI
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InChI=1S/C10H16N2O11P2/c13-6-1-2-12(10(16)11-6)9-8(15)7(14)5(23-9)3-22-25(20,21)4-24(17,18)19/h1-2,5,7-9,14-15H,3-4H2,(H,20,21)(H,11,13,16)(H2,17,18,19)/t5-,7-,8-,9-/m1/s1
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InChI Key
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PDEGDTTUBZXACY-ZOQUXTDFSA-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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