4UW
5'-O-[(R)-hydroxy{[(2E)-3-(5-methoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine
| Created: | 2015-06-02 |
| Last modified: | 2016-05-11 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 58 |
| Chiral Atom Count | 4 |
| Bond Count | 61 |
| Aromatic Bond Count | 10 |
Chemical Component Summary | |
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| Name | 5'-O-[(R)-hydroxy{[(2E)-3-(5-methoxy-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoyl]oxy}phosphoryl]adenosine |
| Systematic Name (OpenEye OEToolkits) | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (E)-3-(5-methoxy-4-oxidanylidene-cyclohexa-1,5-dien-1-yl)prop-2-enoate |
| Formula | C20 H22 N5 O10 P |
| Molecular Weight | 523.39 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n2c(c1ncn(c1nc2)C4OC(COP(=O)(OC([C@H]=CC3=CCC(=O)C(OC)=C3)=O)O)C(C4O)O)N |
| SMILES | CACTVS | 3.385 | COC1=CC(=CCC1=O)C=CC(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34 |
| SMILES | OpenEye OEToolkits | 1.9.2 | COC1=CC(=CCC1=O)C=CC(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
| Canonical SMILES | CACTVS | 3.385 | COC1=CC(=CCC1=O)\C=C\C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34 |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | COC1=CC(=CCC1=O)/C=C/C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H22N5O10P/c1-32-12-6-10(2-4-11(12)26)3-5-14(27)35-36(30,31)33-7-13-16(28)17(29)20(34-13)25-9-24-15-18(21)22-8-23-19(15)25/h2-3,5-6,8-9,13,16-17,20,28-29H,4,7H2,1H3,(H,30,31)(H2,21,22,23)/b5-3+/t13-,16-,17-,20-/m1/s1 |
| InChIKey | InChI | 1.03 | DTAKVQMQJSRZPC-NLGGRGNSSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 137348288 |
