UEL
Summary
| Name: | (7R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6,7-dihydro-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol |
| Formula: | C9 H14 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 335.211 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (7R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6,7-dihydro-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},5~{R})-3-oxidanyl-5-[(7~{R})-7-oxidanyl-6,7-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC1OC(CC1O)n1nnc2c1N=CNC2O |
| InChI | InChI | 1.06 | InChI=1S/C9H14N5O7P/c15-4-1-6(21-5(4)2-20-22(17,18)19)14-8-7(12-13-14)9(16)11-3-10-8/h3-6,9,15-16H,1-2H2,(H,10,11)(H2,17,18,19)/t4-,5+,6+,9+/m0/s1 |
| InChIKey | InChI | 1.06 | JWFOELSSYQQOED-BKIHBWCSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2nnc3[C@@H](O)NC=Nc23 |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2nnc3[CH](O)NC=Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@@H]([C@H](O[C@H]1n2c3c(nn2)[C@H](NC=N3)O)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C(C(OC1n2c3c(nn2)C(NC=N3)O)COP(=O)(O)O)O |
