9PF
Summary
| Name: | 1-deoxy-1-{5-[(1S)-2-fluoro-1-hydroxyethyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-5-O-phosphono-D-ribitol |
| Formula: | C19 H26 F N4 O10 P |
| Formal charge: | 0 |
| Formula weight: | 520.403 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-deoxy-1-{5-[(1S)-2-fluoro-1-hydroxyethyl]-7,8-dimethyl-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl}-5-O-phosphono-D-ribitol |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{S},4~{S})-5-[5-[(1~{S})-2-fluoranyl-1-oxidanyl-ethyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1cc2c(cc1C)N(C(O)CF)C3=C(N2CC(C(O)C(COP(O)(O)=O)O)O)NC(NC3=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C19H26FN4O10P/c1-8-3-10-11(4-9(8)2)24(14(27)5-20)15-17(21-19(30)22-18(15)29)23(10)6-12(25)16(28)13(26)7-34-35(31,32)33/h3-4,12-14,16,25-28H,5-7H2,1-2H3,(H2,31,32,33)(H2,21,22,29,30)/t12-,13+,14-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | OZHHWIFDZLGTFX-FQLMCAECSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N([C@@H](O)CF)c2cc1C)C(=O)NC(=O)N3 |
| SMILES | CACTVS | 3.385 | Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N([CH](O)CF)c2cc1C)C(=O)NC(=O)N3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)[C@H](CF)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc2c(cc1C)N(C3=C(N2CC(C(C(COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(CF)O |
