Synonyms: sparsamycin A
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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7
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Hydrogen bond donors
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4
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Rotatable bonds
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2
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Topological polar surface area
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126.65
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Molecular weight
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266.1
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XLogP
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-0.56
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No. Lipinski's rules broken
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0
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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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OCC1OC(C(C1O)O)n1ccc2c1ncnc2N
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Isomeric SMILES
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OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N
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InChI
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InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1
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InChI Key
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HDZZVAMISRMYHH-KCGFPETGSA-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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