CSM
Summary
| Name: | 1-{2,5-anhydro-6-O-methyl-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione |
| Formula: | C12 H17 N2 O10 P |
| Formal charge: | 0 |
| Formula weight: | 380.245 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{2,5-anhydro-6-O-methyl-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.7.6 | [(1R,3S,4R,6R,7S)-6-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-(methoxymethyl)-7-oxidanyl-2,5-dioxabicyclo[2.2.1]heptan-4-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2COC)C3O |
| InChI | InChI | 1.03 | InChI=1S/C12H17N2O10P/c1-21-4-6-12(5-22-25(18,19)20)9(16)8(23-6)10(24-12)14-3-2-7(15)13-11(14)17/h2-3,6,8-10,16H,4-5H2,1H3,(H,13,15,17)(H2,18,19,20)/t6-,8+,9-,10+,12-/m0/s1 |
| InChIKey | InChI | 1.03 | CCBFKLZCTXQEKB-FIRPKLOMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COC[C@@H]1O[C@@H]2[C@H](O)[C@@]1(CO[P](O)(O)=O)O[C@H]2N3C=CC(=O)NC3=O |
| SMILES | CACTVS | 3.370 | COC[CH]1O[CH]2[CH](O)[C]1(CO[P](O)(O)=O)O[CH]2N3C=CC(=O)NC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COC[C@H]1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=CC(=O)NC3=O)O)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COCC1C2(C(C(O1)C(O2)N3C=CC(=O)NC3=O)O)COP(=O)(O)O |
