IUG
Summary
| Name: | 1-(2-NITROPHENYL)ETHYL UDP-GALACTOSE |
| Formula: | C22 H29 N3 O19 P2 |
| Formal charge: | 0 |
| Formula weight: | 701.422 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2-nitrophenyl)methoxy]methyl}oxan-2-yl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 3.1.0.0 | [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(2-nitrophenyl)methoxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O)(O)OC2OC(COCc3ccccc3[N+]([O-])=O)C(O)C(O)C2O)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C22H29N3O19P2/c26-14-5-6-24(22(32)23-14)20-18(30)16(28)13(41-20)9-40-45(35,36)44-46(37,38)43-21-19(31)17(29)15(27)12(42-21)8-39-7-10-3-1-2-4-11(10)25(33)34/h1-6,12-13,15-21,27-31H,7-9H2,(H,35,36)(H,37,38)(H,23,26,32)/t12-,13-,15+,16-,17+,18-,19-,20-,21-/m1/s1 |
| InChIKey | InChI | 1.06 | MQZJMPVNTJZUGT-DZEIOYJHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@@H](O)[C@@H](COCc2ccccc2[N+]([O-])=O)O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](COCc2ccccc2[N+]([O-])=O)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(c(c1)COC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(c(c1)COCC2C(C(C(C(O2)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O)O)[N+](=O)[O-] |
