A7C
Summary
| Name: | 3-[1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]-1-[5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| Formula: | C18 H20 Br N8 O7 P |
| Formal charge: | 0 |
| Formula weight: | 571.279 Da |
| Component type: | RNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]-1-[5-O-(trihydroxy-lambda~5~-phosphanyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{R},4~{S},5~{R})-2-[4-azanyl-3-[1-(4-bromophenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C5(n4c1ncnc(c1c(c2nnn(c2)c3ccc(cc3)Br)n4)N)OC(C(C5O)O)COP(O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H20BrN8O7P/c19-8-1-3-9(4-2-8)26-5-10(23-25-26)13-12-16(20)21-7-22-17(12)27(24-13)18-15(29)14(28)11(34-18)6-33-35(30,31)32/h1-5,7,11,14-15,18,28-32,35H,6H2,(H2,20,21,22)/t11-,14-,15-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | KXENPULOVKGSQX-XKLVTHTNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(nc(c3cn(nn3)c4ccc(Br)cc4)c12)[C@@H]5O[C@H](CO[PH](O)(O)O)[C@@H](O)[C@H]5O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(nc(c3cn(nn3)c4ccc(Br)cc4)c12)[CH]5O[CH](CO[PH](O)(O)O)[CH](O)[CH]5O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1n2cc(nn2)c3c4c(ncnc4n(n3)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(O)(O)O)O)O)N)Br |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1n2cc(nn2)c3c4c(ncnc4n(n3)C5C(C(C(O5)COP(O)(O)O)O)O)N)Br |
