128
Summary
| Name: | SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE |
| Formula: | C16 H16 N8 O19 P3 |
| Formal charge: | -1 |
| Formula weight: | 717.262 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2',3'-O-{(1S)-2,6-dinitro-4-[oxido(oxo)-lambda~5~-azanylidene]cyclohexa-2,5-diene-1,1-diyl}adenosine 5'-(tetrahydrogen triphosphate) |
| OpenEye OEToolkits | 3.1.0.0 | [(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(6-aminopurin-9-yl)-3',5'-dinitro-6-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]spiro[3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxole-2,4'-cyclohexa-2,5-diene]-1'-ylidene]-bis(oxidanidyl)azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | [O-][N+](=O)C1=C\C(C=C([N+]([O-])=O)C21OC1C(O2)C(OC1n1cnc2c(N)ncnc21)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)=[N+](/[O-])[O-] |
| InChI | InChI | 1.06 | InChI=1S/C16H16N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H6-,17,18,19,25,26,31,32,33,34,35,36,37)/q-1/t7-,11-,12-,15-/m1/s1 |
| InChIKey | InChI | 1.06 | LQZBDVDATBCNNN-UHEGPQQHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@H]4O[C]5(O[C@@H]34)C(=C[C](C=C5[N+]([O-])=O)=[N+]([O-])[O-])[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]4O[C]5(O[CH]34)C(=C[C](C=C5[N+]([O-])=O)=[N+]([O-])[O-])[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC5(O4)C(=CC(=[N+]([O-])[O-])C=C5[N+](=O)[O-])[N+](=O)[O-])N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)OC5(O4)C(=CC(=[N+]([O-])[O-])C=C5[N+](=O)[O-])[N+](=O)[O-])N |
