CGY
Summary
| Name: | (1R)-1,4-anhydro-2-deoxy-1-(2,6-diamino-5-nitropyridin-3-yl)-5-O-phosphono-D-erythro-pentitol |
| Formula: | C10 H15 N4 O8 P |
| Formal charge: | 0 |
| Formula weight: | 350.222 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R)-1,4-anhydro-2-deoxy-1-(2,6-diamino-5-nitropyridin-3-yl)-5-O-phosphono-D-erythro-pentitol |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{R},3~{S},5~{R})-5-[2,6-bis(azanyl)-5-nitro-pyridin-3-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OP(=O)(O)OCC1OC(CC1O)c1cc([N+]([O-])=O)c(N)nc1N |
| InChI | InChI | 1.06 | InChI=1S/C10H15N4O8P/c11-9-4(1-5(14(16)17)10(12)13-9)7-2-6(15)8(22-7)3-21-23(18,19)20/h1,6-8,15H,2-3H2,(H4,11,12,13)(H2,18,19,20)/t6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.06 | XDFYIZOVZDNRDI-XLPZGREQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(N)c(cc1[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | Nc1nc(N)c(cc1[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c(c(nc(c1[N+](=O)[O-])N)N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c(c(nc(c1[N+](=O)[O-])N)N)C2CC(C(O2)COP(=O)(O)O)O |
