JB3
Summary
| Name: | GDP-N-acetylperosamine |
| Formula: | C18 H28 N6 O15 P2 |
| Formal charge: | 0 |
| Formula weight: | 630.394 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3S,4S,5S,6R)-5-(acetylamino)-3,4-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4S,5S,6R)-5-acetamido-6-methyl-3,4-bis(oxidanyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(NC(=O)C)C(O)C3O)C)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C18H28N6O15P2/c1-5-8(21-6(2)25)11(27)13(29)17(36-5)38-41(33,34)39-40(31,32)35-3-7-10(26)12(28)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,10-13,16-17,26-29H,3H2,1-2H3,(H,21,25)(H,31,32)(H,33,34)(H3,19,22,23,30)/t5-,7-,8-,10-,11+,12-,13+,16-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | QYYLCPNKZRMSFL-XEDXKBCUSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | 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](O)[C@@H](O)[C@@H]1NC(C)=O |
| SMILES | CACTVS | 3.370 | 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](O)[CH](O)[CH]1NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | 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)O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)NC(=O)C |
