XPB
Summary
| Name: | O6-[4-oxo-4-(3-pyridyl)butyl]-2'-deoxyguanosine-5'-monophosphate |
| Formula: | C19 H23 N6 O8 P |
| Formal charge: | 0 |
| Formula weight: | 494.395 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-[4-oxo-4-(pyridin-3-yl)butoxy]-9H-purin-2-amine |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-5-[2-azanyl-6-(4-oxidanylidene-4-pyridin-3-yl-butoxy)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)OCC4OC(n3cnc2c3nc(nc2OCCCC(=O)c1cccnc1)N)CC4O |
| InChI | InChI | 1.03 | InChI=1S/C19H23N6O8P/c20-19-23-17-16(18(24-19)31-6-2-4-12(26)11-3-1-5-21-8-11)22-10-25(17)15-7-13(27)14(33-15)9-32-34(28,29)30/h1,3,5,8,10,13-15,27H,2,4,6-7,9H2,(H2,20,23,24)(H2,28,29,30)/t13-,14+,15+/m0/s1 |
| InChIKey | InChI | 1.03 | YYZAHCOFAHEYAN-RRFJBIMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(OCCCC(=O)c2cccnc2)c3ncn([C@H]4C[C@H](O)[C@@H](CO[P](O)(O)=O)O4)c3n1 |
| SMILES | CACTVS | 3.385 | Nc1nc(OCCCC(=O)c2cccnc2)c3ncn([CH]4C[CH](O)[CH](CO[P](O)(O)=O)O4)c3n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cnc1)C(=O)CCCOc2c3c(nc(n2)N)n(cn3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cnc1)C(=O)CCCOc2c3c(nc(n2)N)n(cn3)C4CC(C(O4)COP(=O)(O)O)O |
