UCG
Summary
| Name: | 3'-O-[(R)-{[(2R,3aR,4R,6R,6aR)-6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]uridine 5'-(dihydrogen phosphate) |
| Formula: | C19 H24 N7 O18 P3 |
| Formal charge: | 0 |
| Formula weight: | 731.351 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3'-O-[(R)-{[(2R,3aR,4R,6R,6aR)-6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-hydroxy-2-oxidotetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]uridine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.6 | [(3aR,4R,6R,6aR)-4-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-2-oxidanyl-2-oxidanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methyl [(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC6OC(N1C=CC(=O)NC1=O)C(O)C6OP(=O)(O)OCC4OC(n2c3N=C(N)NC(=O)c3nc2)C5OP(=O)(O)OC45 |
| InChI | InChI | 1.03 | InChI=1S/C19H24N7O18P3/c20-18-23-14-9(15(29)24-18)21-5-26(14)17-13-12(43-47(36,37)44-13)7(41-17)4-39-46(34,35)42-11-6(3-38-45(31,32)33)40-16(10(11)28)25-2-1-8(27)22-19(25)30/h1-2,5-7,10-13,16-17,28H,3-4H2,(H,34,35)(H,36,37)(H,22,27,30)(H2,31,32,33)(H3,20,23,24,29)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | UIVVUPHFWRPLKC-VMIOUTBZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO[P](O)(O)=O)N5C=CC(=O)NC5=O)[C@H]6O[P](O)(=O)O[C@@H]36 |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](O[CH]4CO[P](O)(O)=O)N5C=CC(=O)NC5=O)[CH]6O[P](O)(=O)O[CH]36 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=O)NC6=O)COP(=O)(O)O)OP(=O)(O4)O)N=C(NC2=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1C3C4C(C(O3)COP(=O)(O)OC5C(OC(C5O)N6C=CC(=O)NC6=O)COP(=O)(O)O)OP(=O)(O4)O)N=C(NC2=O)N |
