URU
Summary
| Name: | ((2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-(2- ((((2R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)- 3,4-dihydroxytetrahydrofuran-2-yl)methyl)amino)-2-oxoethyl)-4- hydroxytetrahydrofuran-2-yl)methyl phosphate |
| Formula: | C20 H26 N5 O14 P |
| Formal charge: | 0 |
| Formula weight: | 591.419 Da |
| Component type: | RNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-[2-({[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}amino)-2-oxoethyl]-4-hydroxytetrahydrofuran-2-yl}methyl dihydrogen phosphate (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | [(2S,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-[2-[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-2-oxidanylidene-ethyl]-4-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC2OC(N1C=CC(=O)NC1=O)C(O)C2CC(=O)NCC4OC(N3C(=O)NC(=O)C=C3)C(O)C4O |
| InChI | InChI | 1.03 | InChI=1S/C20H26N5O14P/c26-11-1-3-24(19(32)22-11)17-14(29)8(10(39-17)7-37-40(34,35)36)5-13(28)21-6-9-15(30)16(31)18(38-9)25-4-2-12(27)23-20(25)33/h1-4,8-10,14-18,29-31H,5-7H2,(H,21,28)(H,22,26,32)(H,23,27,33)(H2,34,35,36)/t8-,9-,10-,14-,15-,16-,17-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | WKTKVGCYUSOTBH-VKGBBMGNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CNC(=O)C[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(O)=O)N3C=CC(=O)NC3=O)N4C=CC(=O)NC4=O |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1CNC(=O)C[CH]2[CH](O)[CH](O[CH]2CO[P](O)(O)=O)N3C=CC(=O)NC3=O)N4C=CC(=O)NC4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)CC(=O)NC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)CC(=O)NCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O |
