WTA
Summary
| Name: | 5'-O-[(S)-ethoxy(hydroxy)phosphoryl]adenosine |
| Formula: | C12 H18 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 375.274 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(S)-ethoxy(hydroxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ethyl hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C(C(O)C(COP(O)(=O)OCC)O1)O)n2c3c(nc2)c(N)ncn3 |
| InChI | InChI | 1.03 | InChI=1S/C12H18N5O7P/c1-2-22-25(20,21)23-3-6-8(18)9(19)12(24-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | MXYRBUKSSSUFQO-WOUKDFQISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCO[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CCO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
