GBR
Summary
| Name: | 5'-O-[(R)-{[(S)-[(R)-bromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine |
| Formula: | C11 H17 Br N5 O12 P3 |
| Formal charge: | 0 |
| Formula weight: | 584.104 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 5'-O-[(R)-{[(S)-[(R)-bromo(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine |
| OpenEye OEToolkits | 1.6.1 | [(R)-[[[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-bromo-methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=P(O)(O)C(Br)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O |
| SMILES_CANONICAL | CACTVS | 3.352 | NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@H](Br)[P](O)(O)=O)O3 |
| SMILES | CACTVS | 3.352 | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[CH](Br)[P](O)(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)([C@@H](P(=O)(O)O)Br)O)O)N=C(NC2=O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)Br)O)O)N=C(NC2=O)N |
| InChI | InChI | 1.03 | InChI=1S/C11H17BrN5O12P3/c12-10(30(20,21)22)31(23,24)29-32(25,26)27-2-5-4(18)1-6(28-5)17-3-14-7-8(17)15-11(13)16-9(7)19/h3-6,10,18H,1-2H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,5+,6+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | NBJGMAKPACFZHS-AVAJSQPUSA-N |
