A1CCU
Summary
| Name: | GDP-2-deoxy-2-fluoro-beta-L-fucose |
| Formula: | C16 H24 F N5 O14 P2 |
| Formal charge: | 0 |
| Formula weight: | 591.333 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4R,5S,6S)-3-fluoro-4,5-dihydroxy-6-methyloxan-2-yl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 3.1.0.0 | [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S},6~{S})-3-fluoranyl-6-methyl-4,5-bis(oxidanyl)oxan-2-yl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | NC1=Nc2c(ncn2C2OC(COP(=O)(O)OP(=O)(O)OC3OC(C)C(O)C(O)C3F)C(O)C2O)C(=O)N1 |
| InChI | InChI | 1.06 | InChI=1S/C16H24FN5O14P2/c1-4-8(23)10(25)6(17)15(33-4)35-38(30,31)36-37(28,29)32-2-5-9(24)11(26)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,18,20,21,27)/t4-,5+,6-,8+,9+,10-,11+,14+,15+/m0/s1 |
| InChIKey | InChI | 1.06 | RSJPWQHAVIFEFF-ONNJJMSASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](F)[C@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)[CH](F)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)F)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)F)O)O |
