JUK
Summary
| Name: | 2-amino-1-[(furan-2-yl)methyl]-5-oxo-3-({[(2S)-oxolan-2-yl]methyl}carbamoyl)-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-1-ium |
| Formula: | C22 H22 N5 O4 |
| Formal charge: | 1 |
| Formula weight: | 420.441 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-1-[(furan-2-yl)methyl]-5-oxo-3-({[(2S)-oxolan-2-yl]methyl}carbamoyl)-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-1-ium |
| OpenEye OEToolkits | 2.0.6 | 6-azanyl-7-(furan-2-ylmethyl)-2-oxidanylidene-~{N}-[[(2~{S})-oxolan-2-yl]methyl]-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1CCOC1CNC(=O)c4cc2C(N5C=CC=CC5=Nc2[n+](Cc3ccco3)c4N)=O |
| InChI | InChI | 1.03 | InChI=1S/C22H21N5O4/c23-19-16(21(28)24-12-14-5-3-9-30-14)11-17-20(27(19)13-15-6-4-10-31-15)25-18-7-1-2-8-26(18)22(17)29/h1-2,4,6-8,10-11,14,23H,3,5,9,12-13H2,(H,24,28)/p+1/t14-/m0/s1 |
| InChIKey | InChI | 1.03 | KUXUMXOWEWRGNF-AWEZNQCLSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1c(cc2C(=O)N3C=CC=CC3=Nc2[n+]1Cc4occc4)C(=O)NC[C@@H]5CCCO5 |
| SMILES | CACTVS | 3.385 | Nc1c(cc2C(=O)N3C=CC=CC3=Nc2[n+]1Cc4occc4)C(=O)NC[CH]5CCCO5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(oc1)C[n+]2c(c(cc3c2N=C4C=CC=CN4C3=O)C(=O)NC[C@@H]5CCCO5)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(oc1)C[n+]2c(c(cc3c2N=C4C=CC=CN4C3=O)C(=O)NCC5CCCO5)N |
