5JO
Summary
| Name: | 2'-O-prop-2-yn-1-yladenosine 5'-(dihydrogen phosphate) |
| Synonyms: | 2'-Propargyl-Adenosine |
| Formula: | C13 H16 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 385.269 Da |
| Component type: | RNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-O-prop-2-yn-1-yladenosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.9.2 | [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-oxidanyl-4-prop-2-ynoxy-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O(CC1C(O)C(OCC#C)C(O1)n2c3c(nc2)c(N)ncn3)P(O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C13H16N5O7P/c1-2-3-23-10-9(19)7(4-24-26(20,21)22)25-13(10)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19H,3-4H2,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | ODQWOSMBGNICLO-QYVSTXNMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3OCC#C |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3OCC#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C#CCO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | C#CCOC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O)O |
