A7E
Summary
| Name: | 3-ethynyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| Synonyms: | 8-aza-7-deaza-7-ethynyl Adenosine |
| Formula: | C12 H14 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 371.243 Da |
| Component type: | RNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-ethynyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4R,5R)-5-(4-azanyl-3-ethynyl-pyrazolo[3,4-d]pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC3OC(n2nc(C#C)c1c(ncnc12)N)C(O)C3O |
| InChI | InChI | 1.03 | InChI=1S/C12H14N5O7P/c1-2-5-7-10(13)14-4-15-11(7)17(16-5)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h1,4,6,8-9,12,18-19H,3H2,(H2,13,14,15)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | HCACDNLXBUUHEH-WOUKDFQISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(nc(C#C)c12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(nc(C#C)c12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C#Cc1c2c(ncnc2n(n1)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | C#Cc1c2c(ncnc2n(n1)C3C(C(C(O3)COP(=O)(O)O)O)O)N |
