5PQ
Summary
| Name: | 3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-oxidanyl-cyclobut-3-ene-1,2-dione |
| Formula: | C15 H17 N6 O7 |
| Formal charge: | 1 |
| Formula weight: | 393.331 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | 3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-4-oxidanyl-cyclobut-3-ene-1,2-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C15H16N6O7/c1-20-3-21(12-6(20)13(27)19-15(16)18-12)14-11(26)7(22)4(28-14)2-17-5-8(23)10(25)9(5)24/h3-4,7,11,14,22,26H,2H2,1H3,(H4-,16,17,18,19,23,24,25,27)/p+1/t4-,7-,11-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | WRZJZJPEHQGNLE-CZCBHZRKSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[n+]1cn([C@@H]2O[C@H](CNC3=C(O)C(=O)C3=O)[C@@H](O)[C@H]2O)c4N=C(N)NC(=O)c14 |
| SMILES | CACTVS | 3.385 | C[n+]1cn([CH]2O[CH](CNC3=C(O)C(=O)C3=O)[CH](O)[CH]2O)c4N=C(N)NC(=O)c14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CNC4=C(C(=O)C4=O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)CNC4=C(C(=O)C4=O)O)O)O |
