5CI
Summary
| Name: | 8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine |
| Formula: | C16 H19 Br N6 O9 |
| Formal charge: | 0 |
| Formula weight: | 519.261 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine |
| OpenEye OEToolkits | 1.7.6 | 3-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylcarbamoyl]-3-oxidanyl-pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC(O)(C(=O)NCC3OC(n2c(Br)nc1c(ncnc12)N)C(O)C3O)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H19BrN6O9/c17-15-22-8-11(18)20-4-21-12(8)23(15)13-10(29)9(28)5(32-13)3-19-14(30)16(31,1-6(24)25)2-7(26)27/h4-5,9-10,13,28-29,31H,1-3H2,(H,19,30)(H,24,25)(H,26,27)(H2,18,20,21)/t5-,9-,10-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | QQTQAKWRRPPHOE-MSTPSEHLSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n([C@@H]3O[C@H](CNC(=O)C(O)(CC(O)=O)CC(O)=O)[C@@H](O)[C@H]3O)c(Br)nc12 |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n([CH]3O[CH](CNC(=O)C(O)(CC(O)=O)CC(O)=O)[CH](O)[CH]3O)c(Br)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(c(n2)Br)[C@H]3[C@@H]([C@@H]([C@H](O3)CNC(=O)C(CC(=O)O)(CC(=O)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc(c2c(n1)n(c(n2)Br)C3C(C(C(O3)CNC(=O)C(CC(=O)O)(CC(=O)O)O)O)O)N |
