3F5
Summary
| Name: | 5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine |
| Formula: | C13 H19 N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 353.334 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-(2-amino-2-oxoethyl)-8-(methylamino)adenosine |
| OpenEye OEToolkits | 1.7.0 | 2-[[(2R,3S,4R,5R)-5-[6-azanyl-8-(methylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)COCC3OC(n2c(nc1c(ncnc12)N)NC)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.370 | CNc1nc2c(N)ncnc2n1[C@@H]3O[C@H](COCC(N)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.370 | CNc1nc2c(N)ncnc2n1[CH]3O[CH](COCC(N)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CNc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COCC(=O)N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | CNc1nc2c(ncnc2n1C3C(C(C(O3)COCC(=O)N)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C13H19N7O5/c1-16-13-19-7-10(15)17-4-18-11(7)20(13)12-9(23)8(22)5(25-12)2-24-3-6(14)21/h4-5,8-9,12,22-23H,2-3H2,1H3,(H2,14,21)(H,16,19)(H2,15,17,18)/t5-,8-,9-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | YTEPWBADDXGTBX-JJNLEZRASA-N |
