OBX
Summary
| Name: | [(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-2-(4-carbamimidamidobutylamino)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
| Synonyms: | agmatidine |
| Formula: | C14 H27 N7 O7 P |
| Formal charge: | 1 |
| Formula weight: | 436.381 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-[4-azanyl-2-(4-carbamimidamidobutylamino)pyrimidin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H26N7O7P/c15-9-3-6-21(14(20-9)19-5-2-1-4-18-13(16)17)12-11(23)10(22)8(28-12)7-27-29(24,25)26/h3,6,8,10-12,22-23H,1-2,4-5,7H2,(H8,15,16,17,18,19,20,24,25,26)/p+1/t8-,10-,11-,12-/m1/s1 |
| InChIKey | InChI | 1.06 | IIGUQJFGJGKMTR-HJQYOEGKSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NCCCCNc1nc(N)cc[n+]1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.385 | NC(=N)NCCCCNc1nc(N)cc[n+]1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/NCCCCNc1nc(cc[n+]1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c[n+](c(nc1N)NCCCCNC(=N)N)C2C(C(C(O2)COP(=O)(O)O)O)O |
