7LS
Summary
| Name: | 2-[[1-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]amino]-10~{H}-acridin-9-one |
| Formula: | C23 H22 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 466.443 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 2-[[1-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]amino]-10~{H}-acridin-9-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H22N4O7/c28-10-16-19(30)20(31)21(32)22(34-16)27-8-7-17(26-23(27)33)24-11-5-6-15-13(9-11)18(29)12-3-1-2-4-14(12)25-15/h1-9,16,19-22,28,30-32H,10H2,(H,25,29)(H,24,26,33)/t16-,19-,20+,21-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | GFASNZAXNSUSSV-RECXWPGBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)N2C=CC(=NC2=O)Nc3ccc4Nc5ccccc5C(=O)c4c3 |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)N2C=CC(=NC2=O)Nc3ccc4Nc5ccccc5C(=O)c4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)C(=O)c3cc(ccc3N2)NC4=NC(=O)N(C=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)C(=O)c3cc(ccc3N2)NC4=NC(=O)N(C=C4)C5C(C(C(C(O5)CO)O)O)O |
