G1M
Summary
| Name: | 2'-deoxy-5'-O-[(R)-hydroxy({(S)-hydroxy[(1R)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]guanosine |
| Formula: | C12 H20 N5 O12 P3 |
| Formal charge: | 0 |
| Formula weight: | 519.235 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 2'-deoxy-5'-O-[(R)-hydroxy({(S)-hydroxy[(1R)-1-phosphonoethyl]phosphoryl}oxy)phosphoryl]guanosine |
| OpenEye OEToolkits | 1.6.1 | [(1R)-1-[[[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=P(O)(O)C(C)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O |
| SMILES_CANONICAL | CACTVS | 3.352 | C[C@H]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N |
| SMILES | CACTVS | 3.352 | C[CH]([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3C(=O)NC(=Nc23)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[C@@H]([P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2N=C(NC3=O)N)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(P(=O)(O)O)P(=O)(O)OP(=O)(O)OCC1C(CC(O1)n2cnc3c2N=C(NC3=O)N)O |
| InChI | InChI | 1.03 | InChI=1S/C12H20N5O12P3/c1-5(30(20,21)22)31(23,24)29-32(25,26)27-3-7-6(18)2-8(28-7)17-4-14-9-10(17)15-12(13)16-11(9)19/h4-8,18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t5-,6+,7-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | KAYWITWNVLLSPS-ULAWRXDQSA-N |
