Synonyms: N6-benzyl cyclic AMP
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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10
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Hydrogen bond donors
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3
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Rotatable bonds
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4
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Topological polar surface area
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150.66
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Molecular weight
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419.1
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XLogP
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-0.31
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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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OC1C2OP(=O)(O)OCC2OC1n1cnc2c1ncnc2NCc1ccccc1
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Isomeric SMILES
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O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NCc1ccccc1
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InChI
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InChI=1S/C17H18N5O6P/c23-13-14-11(7-26-29(24,25)28-14)27-17(13)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23H,6-7H2,(H,24,25)(H,18,19,20)/t11-,13-,14-,17-/m1/s1
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InChI Key
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GDDBIAMRTVTOBL-LSCFUAHRSA-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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