TXS
Summary
| Name: | 1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione |
| Synonyms: | 5'-deoxy-5'-pyrrolidin-1-ylthymidine |
| Formula: | C14 H21 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 295.334 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1-(2,5-dideoxy-5-pyrrolidin-1-yl-beta-L-erythro-pentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.5.0 | 1-[(2S,4R,5S)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CN3CCCC3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=CN([C@@H]2C[C@@H](O)[C@H](CN3CCCC3)O2)C(=O)NC1=O |
| SMILES | CACTVS | 3.341 | CC1=CN([CH]2C[CH](O)[CH](CN3CCCC3)O2)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CN3CCCC3)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)CN3CCCC3)O |
| InChI | InChI | 1.03 | InChI=1S/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m1/s1 |
| InChIKey | InChI | 1.03 | XUSBTLVYPZUOAW-WOPDTQHZSA-N |
