Synonyms: 5-iodo-UDP | 5-iodo-uridine-5'-diphosphate | MRS 2693 | MRS-2693
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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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6
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Rotatable bonds
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6
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Topological polar surface area
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237.46
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Molecular weight
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529.9
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XLogP
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-3.15
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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)(OP(=O)(O)O)O)OC(C1O)n1c(I)cc(=O)[nH]c1=O
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Isomeric SMILES
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O[C@@H]1[C@@H](COP(=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1c(I)cc(=O)[nH]c1=O
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InChI
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InChI=1S/C9H13IN2O12P2/c10-4-1-5(13)11-9(16)12(4)8-7(15)6(14)3(23-8)2-22-26(20,21)24-25(17,18)19/h1,3,6-8,14-15H,2H2,(H,20,21)(H,11,13,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
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InChI Key
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ZPKIYZBENSTKTC-YXZULKJRSA-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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