3ZO
Summary
| Name: | 2'-DEOXY-XANTHOSINE-5'-MONOPHOSPHATE |
| Synonyms: | 2'-deoxy-5'-2,3-dihydroxanthylic acid |
| Formula: | C10 H13 N4 O8 P |
| Formal charge: | 0 |
| Formula weight: | 348.206 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-5'-2,3-dihydroxanthylic acid |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-5-[2,6-bis(oxidanylidene)-3H-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC3OC(n1cnc2c1NC(=O)NC2=O)CC3O |
| InChI | InChI | 1.03 | InChI=1S/C10H13N4O8P/c15-4-1-6(22-5(4)2-21-23(18,19)20)14-3-11-7-8(14)12-10(17)13-9(7)16/h3-6,15H,1-2H2,(H2,18,19,20)(H2,12,13,16,17)/t4-,5+,6+/m0/s1 |
| InChIKey | InChI | 1.03 | RTWWRSBEQVIVBY-KVQBGUIXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23 |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)NC(=O)NC2=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)NC(=O)NC2=O |
