T6K
Summary
| Name: | (2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl {(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxotetrahydropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl}methyl dihydrogen diphosphate |
| Formula: | C16 H26 N2 O15 P2 |
| Formal charge: | 0 |
| Formula weight: | 548.33 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxotetrahydro-2H-pyran-2-yl {(2R,3S,5R)-3-hydroxy-5-[(5R)-5-methyl-2,4-dioxotetrahydropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl}methyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | [[(2R,3S,5R)-5-[(5R)-5-methyl-2,4-bis(oxidanylidene)-1,3-diazinan-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,6R)-6-methyl-3,4-bis(oxidanyl)-5-oxidanylidene-oxan-2-yl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C3(C(OC(OP(O)(OP(OCC1OC(CC1O)N2C(NC(C(C2)C)=O)=O)(=O)O)=O)C(O)C3O)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h6-10,12-13,15,19,21-22H,3-5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t6-,7-,8+,9-,10-,12+,13-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | GOBYTWJNFOHSGZ-JXBWMLSMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[C@H]3O[C@H](C)C(=O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.385 | C[CH]1CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]3O[CH](C)C(=O)[CH](O)[CH]3O)O2)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H]1CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H](C(=O)[C@H](O3)C)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(=O)C(O3)C)O)O)O |
