3GW
Summary
| Name: | 5-(5-formylthiophen-2-yl)uridine-5'(2-(acetylamino)-2-deoxy-alpha-D-galactosyl)-diphosphate |
| Formula: | C22 H29 N3 O18 P2 S |
| Formal charge: | 0 |
| Formula weight: | 717.487 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl {(2R,3S,4R,5R)-5-[5-(5-formylthiophen-2-yl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-[5-(5-methanoylthiophen-2-yl)-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=Cc4sc(C=1C(=O)NC(=O)N(C=1)C3OC(COP(=O)(O)OP(=O)(OC2OC(CO)C(O)C(O)C2NC(=O)C)O)C(O)C3O)cc4 |
| InChI | InChI | 1.03 | InChI=1S/C22H29N3O18P2S/c1-8(28)23-14-17(31)15(29)11(6-27)41-21(14)42-45(37,38)43-44(35,36)39-7-12-16(30)18(32)20(40-12)25-4-10(19(33)24-22(25)34)13-3-2-9(5-26)46-13/h2-5,11-12,14-18,20-21,27,29-32H,6-7H2,1H3,(H,23,28)(H,35,36)(H,37,38)(H,24,33,34)/t11-,12-,14-,15+,16-,17-,18-,20-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | PRYRELLFERSIJT-DVUHHYPWSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=C(C(=O)NC3=O)c4sc(C=O)cc4 |
| SMILES | CACTVS | 3.370 | CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=C(C(=O)NC3=O)c4sc(C=O)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)c4ccc(s4)C=O)O)O)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=C(C(=O)NC3=O)c4ccc(s4)C=O)O)O)CO)O)O |
