Synonyms: cyclic ADP ribose
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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16
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Hydrogen bond donors
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7
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Rotatable bonds
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0
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Topological polar surface area
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280.78
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Molecular weight
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541.06
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XLogP
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-3.34
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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(O)C2OC1n1cnc3c(c1=N)ncn3C1OC(COP(=O)(OP(=O)(OC2)O)O)C(C1O)O
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Isomeric SMILES
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O[C@@H]1[C@H](O)[C@@H]2O[C@H]1n1cnc3c(c1=N)ncn3[C@@H]1O[C@H](COP(=O)(OP(=O)(OC2)O)O)[C@H]([C@H]1O)O
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InChI
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InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
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InChI Key
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BQOHYSXSASDCEA-KEOHHSTQSA-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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