Synonyms: 2,5-ADP | adenosine 2',5'-bisphosphate | adenosine-2'-5'-diphosphate
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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6
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Topological polar surface area
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252.22
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Molecular weight
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427.03
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XLogP
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-4.73
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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)(O)O)OC(C1OP(=O)(O)O)n1cnc2c1ncnc2N
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Isomeric SMILES
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O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1OP(=O)(O)O)n1cnc2c1ncnc2N
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InChI
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InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
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InChI Key
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AEOBEOJCBAYXBA-KQYNXXCUSA-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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