DL5
Summary
| Name: | Spiro(2,4,6-trinitrobenzene[1,2a]-O2',O3'-methylene-adenosine (beta,gamma-methylene)triphosphate |
| Synonyms: | TNP-AMPPCP |
| Formula: | C17 H18 N8 O18 P3 |
| Formal charge: | -1 |
| Formula weight: | 715.289 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}-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]adenosine |
| 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(phosphonomethyl)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=P(O)(O)CP(=O)(O)OP(=O)(O)OCC1OC(C2OC3(OC12)C(=CC(\C=C3[N+]([O-])=O)=[N+](/[O-])[O-])[N+]([O-])=O)n1cnc2c(N)ncnc21 |
| InChI | InChI | 1.06 | InChI=1S/C17H18N8O18P3/c18-14-11-15(20-4-19-14)22(5-21-11)16-13-12(8(40-16)3-39-46(37,38)43-45(35,36)6-44(32,33)34)41-17(42-13)9(24(28)29)1-7(23(26)27)2-10(17)25(30)31/h1-2,4-5,8,12-13,16H,3,6H2,(H6-,18,19,20,26,27,32,33,34,35,36,37,38)/q-1/t8-,12-,13-,16-/m1/s1 |
| InChIKey | InChI | 1.06 | IPYWFNMUWLRGLC-KWDXPJCYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)C[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)C[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)(CP(=O)(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)(CP(=O)(O)O)O)OC5(O4)C(=CC(=[N+]([O-])[O-])C=C5[N+](=O)[O-])[N+](=O)[O-])N |
