5DB
Summary
| Name: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methoxy-5-methylpyrimidin-2(1H)-one |
| Formula: | C11 H17 N2 O8 P |
| Formal charge: | 0 |
| Formula weight: | 336.235 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4-methoxy-5-methylpyrimidin-2(1H)-one |
| OpenEye OEToolkits | 1.9.2 | [(2R,3S,5R)-5-(4-methoxy-5-methyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | P(O)(O)(OCC1OC(CC1O)N2C(N=C(C(=C2)C)OC)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C11H17N2O8P/c1-6-4-13(11(15)12-10(6)19-2)9-3-7(14)8(21-9)5-20-22(16,17)18/h4,7-9,14H,3,5H2,1-2H3,(H2,16,17,18)/t7-,8+,9+/m0/s1 |
| InChIKey | InChI | 1.03 | ZEXYXJZBCLRLBU-DJLDLDEBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC1=NC(=O)N(C=C1C)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 |
| SMILES | CACTVS | 3.385 | COC1=NC(=O)N(C=C1C)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC1=CN(C(=O)N=C1OC)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC1=CN(C(=O)N=C1OC)C2CC(C(O2)COP(=O)(O)O)O |
