4PE
Summary
| Name: | 3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-6-METHYL-3H-PYRROLO[2,3-D]PYRIMIDIN-2-OL |
| Formula: | C12 H16 N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 345.245 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methyl-3H-pyrrolo[2,3-d]pyrimidin-2-ol |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,5R)-3-hydroxy-5-(2-hydroxy-6-methyl-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCC3OC(N2C(=NC1=NC(=CC1=C2)C)O)CC3O |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1cc2cn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c(O)nc2n1 |
| SMILES | CACTVS | 3.341 | Cc1cc2cn([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c(O)nc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cc-2cn(c(nc2n1)O)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cc-2cn(c(nc2n1)O)C3CC(C(O3)COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H16N3O7P/c1-6-2-7-4-15(12(17)14-11(7)13-6)10-3-8(16)9(22-10)5-21-23(18,19)20/h2,4,8-10,16H,3,5H2,1H3,(H,13,14,17)(H2,18,19,20)/t8-,9+,10+/m0/s1 |
| InChIKey | InChI | 1.03 | VOKZMFPBFFRNPZ-IVZWLZJFSA-N |
