QCE
Summary
| Name: | N3-(N-(1-amino-4-methyl-1-oxopentan-2-yl)-2-amino-2-oxo-ethyl)-2'-deoxythymidine |
| Synonyms: | [(2~{R},3~{S},5~{R})-5-[5-methyl-3-[2-(methylamino)-2-oxidanylidene-ethyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite |
| Formula: | C13 H20 N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 377.287 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},5~{R})-5-[5-methyl-3-[2-(methylamino)-2-oxidanylidene-ethyl]-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C13H20N3O8P/c1-7-4-15(13(20)16(12(7)19)5-10(18)14-2)11-3-8(17)9(24-11)6-23-25(21)22/h4,8-9,11,17,21-22H,3,5-6H2,1-2H3,(H,14,18)/t8-,9+,11+/m0/s1 |
| InChIKey | InChI | 1.03 | IFRBNITUSZIOEY-IQJOONFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)CN1C(=O)N(C=C(C)C1=O)[C@H]2C[C@H](O)[C@@H](COP(O)O)O2 |
| SMILES | CACTVS | 3.385 | CNC(=O)CN1C(=O)N(C=C(C)C1=O)[CH]2C[CH](O)[CH](COP(O)O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=CN(C(=O)N(C1=O)CC(=O)NC)[C@H]2C[C@@H]([C@H](O2)COP(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=CN(C(=O)N(C1=O)CC(=O)NC)C2CC(C(O2)COP(O)O)O |
