1TW
Summary
| Name: | 2-amino-9-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one |
| Formula: | C11 H16 N5 O7 P Se |
| Formal charge: | 0 |
| Formula weight: | 440.208 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-9-(2-Se-methyl-5-O-phosphono-2-seleno-beta-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one |
| OpenEye OEToolkits | 1.7.6 | [(2R,3R,4S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-methylselanyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C([Se]C)C3O |
| InChI | InChI | 1.03 | InChI=1S/C11H16N5O7PSe/c1-25-7-6(17)4(2-22-24(19,20)21)23-10(7)16-3-13-5-8(16)14-11(12)15-9(5)18/h3-4,6-7,10,17H,2H2,1H3,(H2,19,20,21)(H3,12,14,15,18)/t4-,6-,7+,10-/m1/s1 |
| InChIKey | InChI | 1.03 | VGEIDTKNQDSGED-UHTZMRCNSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[Se][C@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3C(=O)NC(=Nc23)N |
| SMILES | CACTVS | 3.370 | C[Se][CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3C(=O)NC(=Nc23)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[Se][C@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C[Se]C1C(C(OC1n2cnc3c2N=C(NC3=O)N)COP(=O)(O)O)O |
