U3J
Summary
| Name: | xanthosine diphosphate |
| Formula: | C10 H14 N4 O12 P2 |
| Formal charge: | 0 |
| Formula weight: | 444.185 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-{5-O-[(R)-hydroxy(phosphonooxy)phosphoryl]-beta-D-lyxofuranosyl}-3,9-dihydro-1H-purine-2,6-dione |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{R},4~{S},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1C(=O)c2ncn(c2NC1=O)C3C(O)C(C(COP(O)(=O)OP(=O)(O)O)O3)O |
| InChI | InChI | 1.03 | InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/t3-,5+,6+,9-/m1/s1 |
| InChIKey | InChI | 1.03 | YMOPVQQBWLGDOD-GFRUICAKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1[C@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23 |
| SMILES | CACTVS | 3.385 | O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1[C@H]3[C@H]([C@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O |
