AG9
Summary
| Name: | AGMATIDINE |
| Formula: | C14 H30 N7 O7 P |
| Formal charge: | 0 |
| Formula weight: | 439.404 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-amino-2-[(4-{[amino(iminio)methyl]amino}butyl)amino]-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyrimidin-1-ium |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,4R,5R)-5-[4-azanyl-2-[4-[bis(azanyl)methylamino]butylamino]-4H-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-]P([O-])(=O)OCC2OC([n+]1c(nc(N)cc1)NCCCCNC(=[NH2+])\N)C(O)C2O |
| InChI | InChI | 1.03 | 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)/t8-,10-,11-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | IIGUQJFGJGKMTR-HJQYOEGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(N)NCCCCNC1=N[C@@H](N)C=CN1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O |
| SMILES | CACTVS | 3.370 | NC(N)NCCCCNC1=N[CH](N)C=CN1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1=CN(C(=NC1N)NCCCCNC(N)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1=CN(C(=NC1N)NCCCCNC(N)N)C2C(C(C(O2)COP(=O)(O)O)O)O |
