A5J
Summary
| Name: | (1R)-1-[6-amino-5-(dihydroxyamino)-2-hydroxypyridin-3-yl]-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-erythro-pentitol |
| Formula: | C10 H18 N3 O15 P3 |
| Formal charge: | 0 |
| Formula weight: | 513.182 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R)-1-[6-amino-5-(dihydroxyamino)-2-hydroxypyridin-3-yl]-1,4-anhydro-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-erythro-pentitol |
| OpenEye OEToolkits | 2.0.6 | [[(2~{R},3~{S},5~{R})-5-[6-azanyl-5-[bis(oxidanyl)amino]-2-oxidanyl-pyridin-3-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(c1c(nc(c(c1)C2CC(O)C(O2)COP(=O)(O)OP(O)(=O)OP(=O)(O)O)O)N)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H18N3O15P3/c11-9-5(13(16)17)1-4(10(15)12-9)7-2-6(14)8(26-7)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1,6-8,14,16-17H,2-3H2,(H,21,22)(H,23,24)(H3,11,12,15)(H2,18,19,20)/t6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | KAFFDRNDCIZAAZ-XLPZGREQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(O)c(cc1N(O)O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.385 | Nc1nc(O)c(cc1N(O)O)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1c(c(nc(c1N(O)O)N)O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1c(c(nc(c1N(O)O)N)O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O |
