1W5
Summary
| Name: | (1R)-1-(6-amino-2-hydroxy-5-nitropyridin-3-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol |
| Formula: | C10 H14 N3 O9 P |
| Formal charge: | 0 |
| Formula weight: | 351.207 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R)-1-(6-amino-2-hydroxy-5-nitropyridin-3-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol |
| OpenEye OEToolkits | 2.0.4 | [(2~{R},3~{S},5~{R})-5-(6-azanyl-5-nitro-2-oxidanyl-pyridin-3-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [N+]([O-])(c1c(nc(c(c1)C2OC(C(C2)O)COP(O)(O)=O)O)N)=O |
| InChI | InChI | 1.03 | InChI=1S/C10H14N3O9P/c11-9-5(13(16)17)1-4(10(15)12-9)7-2-6(14)8(22-7)3-21-23(18,19)20/h1,6-8,14H,2-3H2,(H3,11,12,15)(H2,18,19,20)/t6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.03 | IUUXEDXPTYNSEU-XLPZGREQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(O)c(cc1[N+]([O-])=O)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.385 | Nc1nc(O)c(cc1[N+]([O-])=O)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1c(c(nc(c1[N+](=O)[O-])N)O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1c(c(nc(c1[N+](=O)[O-])N)O)C2CC(C(O2)COP(=O)(O)O)O |
