A1BTS
Summary
| Name: | [(2~{R},3~{S},4~{R},5~{R})-5-[4-[5-[(6~{R})-6-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanylidene-1,3-oxazinan-3-yl]-1~{H}-pyrazol-3-yl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate |
| Formula: | C23 H25 Cl F N4 O12 P2 |
| Formal charge: | 1 |
| Formula weight: | 665.863 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-{5-[(6R)-6-(4-chloro-3-fluorophenyl)-2-oxo-1,3-oxazinan-3-yl]-1H-pyrazol-3-yl}-1-{5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-beta-D-ribofuranosyl}pyridin-1-ium |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{R},3~{S},4~{R},5~{R})-5-[4-[5-[(6~{R})-6-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanylidene-1,3-oxazinan-3-yl]-1~{H}-pyrazol-3-yl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1ccc(cc1F)C1OC(=O)N(CC1)c1cc(n[NH]1)c1cc[n+](cc1)C1OC(COP(=O)(O)OP(=O)(O)O)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C23H24ClFN4O12P2/c24-14-2-1-13(9-15(14)25)17-5-8-29(23(32)40-17)19-10-16(26-27-19)12-3-6-28(7-4-12)22-21(31)20(30)18(39-22)11-38-43(36,37)41-42(33,34)35/h1-4,6-7,9-10,17-18,20-22,30-31H,5,8,11H2,(H3,33,34,35,36,37)/p+1/t17-,18-,20-,21-,22-/m1/s1 |
| InChIKey | InChI | 1.06 | IMLHYMVLERKGPF-ISMARYCFSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)[n+]2ccc(cc2)c3cc([nH]n3)N4CC[C@@H](OC4=O)c5ccc(Cl)c(F)c5 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)[n+]2ccc(cc2)c3cc([nH]n3)N4CC[CH](OC4=O)c5ccc(Cl)c(F)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1[C@H]2CCN(C(=O)O2)c3cc(n[nH]3)c4cc[n+](cc4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)O)O)O)F)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(c(cc1C2CCN(C(=O)O2)c3cc(n[nH]3)c4cc[n+](cc4)C5C(C(C(O5)COP(=O)(O)OP(=O)(O)O)O)O)F)Cl |
