JQK
Summary
| Name: | [(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-16-(2-phenylethyl)-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]pentyl] dihydrogen phosphate |
| Formula: | C30 H39 N4 O9 P |
| Formal charge: | 0 |
| Formula weight: | 630.626 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-16-(2-phenylethyl)-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]pentyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H39N4O9P/c1-16-12-20-24-23(17(16)2)30(3,4)13-19(11-10-18-8-6-5-7-9-18)34(24)25-27(31-29(39)32-28(25)38)33(20)14-21(35)26(37)22(36)15-43-44(40,41)42/h5-9,12,19,21-22,26,35-37H,10-11,13-15H2,1-4H3,(H2,40,41,42)(H2,31,32,38,39)/t19-,21+,22-,26+/m1/s1 |
| InChIKey | InChI | 1.03 | XFXQWHPAGKZXHS-MRESPNAKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@H](CCc5ccccc5)CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O |
| SMILES | CACTVS | 3.385 | Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CCc5ccccc5)CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N=C(NC4=O)O)CCc5ccccc5)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)N=C(NC4=O)O)CCc5ccccc5)(C)C |
