Synonyms: 5'-dTTP | 5-methyl-UTP | ribothymidine triphosphate | thymidine 5'-triphosphate
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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14
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Hydrogen bond donors
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6
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Rotatable bonds
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8
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Topological polar surface area
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273.57
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Molecular weight
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481.99
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XLogP
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-4.71
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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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OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1cc(C)c(=O)[nH]c1=O
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Isomeric SMILES
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O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1cc(C)c(=O)[nH]c1=O
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InChI
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InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
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InChI Key
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NHVNXKFIZYSCEB-XLPZGREQSA-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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