0N2
Summary
| Name: | (2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate |
| Formula: | C16 H27 N3 O13 P2 |
| Formal charge: | 0 |
| Formula weight: | 531.345 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
| OpenEye OEToolkits | 1.7.6 | [(2R,4S,5R,6R)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(O)C(N)C3)C)O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/t8-,9+,10+,11-,12-,13-,14+/m1/s1 |
| InChIKey | InChI | 1.03 | CEQVCLWWGAYCPR-RIBQXPMZSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@H]1O[C@@H](C[C@H](N)[C@H]1O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O |
| SMILES | CACTVS | 3.370 | C[CH]1O[CH](C[CH](N)[CH]1O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1[C@@H]([C@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1C(C(CC(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)N)O |
