RCE
Summary
| Name: | 1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-beta-D-gulofuranosyl}pyrimidine-2,4(1H,3H)-dione |
| Formula: | C11 H15 N2 O9 P |
| Formal charge: | 0 |
| Formula weight: | 350.219 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-beta-D-gulofuranosyl}pyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.7.6 | [(1R,3R,4R,6R,7S)-6-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-methyl-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(OC2C)C3O |
| InChI | InChI | 1.03 | InChI=1S/C11H15N2O9P/c1-5-11(4-20-23(17,18)19)8(15)7(21-5)9(22-11)13-3-2-6(14)12-10(13)16/h2-3,5,7-9,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t5-,7-,8+,9-,11+/m1/s1 |
| InChIKey | InChI | 1.03 | YMFXFISZLBZENQ-QPLYKKBVSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[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 | C[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 | C[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 | CC1C2(C(C(O1)C(O2)N3C=CC(=O)NC3=O)O)COP(=O)(O)O |
