A1B68
Summary
| Name: | [(4R)-4-{(E)-[(4-carbamimidamidobutyl)imino]methyl}-6-methyl-5-oxo-4,5-dihydropyridin-3-yl]methyl dihydrogen phosphate |
| Formula: | C13 H22 N5 O5 P |
| Formal charge: | 0 |
| Formula weight: | 359.318 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4-{(E)-[(4-carbamimidamidobutyl)imino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
| OpenEye OEToolkits | 3.1.0.0 | [4-[(~{E})-4-carbamimidamidobutyliminomethyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1c(/C=N/CCCCNC(=N)N)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C13H22N5O5P/c1-9-12(19)11(7-16-4-2-3-5-17-13(14)15)10(6-18-9)8-23-24(20,21)22/h6-7,19H,2-5,8H2,1H3,(H4,14,15,17)(H2,20,21,22)/b16-7+ |
| InChIKey | InChI | 1.06 | AYIQXZZWBXHVLD-FRKPEAEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NCCCCNC(N)=N)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=NCCCCNC(N)=N)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | [H]/N=C(/N)\NCCCC/N=C/c1c(cnc(c1O)C)COP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCCCNC(=N)N)O |
