NB8
Summary
| Name: | 5'-O-[(R)-{[(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoyl]oxy}(hydroxy)phosphoryl]adenosine |
| Formula: | C14 H20 N7 O10 P |
| Formal charge: | 0 |
| Formula weight: | 477.323 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-[(R)-{[(2S)-2-amino-4-(hydroxyamino)-4-oxobutanoyl]oxy}(hydroxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 1.6.1 | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] (2S)-2-amino-4-(hydroxyamino)-4-oxo-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NO)CC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
| SMILES_CANONICAL | CACTVS | 3.352 | N[C@@H](CC(=O)NO)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.352 | N[CH](CC(=O)NO)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OC(=O)[C@H](CC(=O)NO)N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.6.1 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)C(CC(=O)NO)N)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C14H20N7O10P/c15-5(1-7(22)20-26)14(25)31-32(27,28)29-2-6-9(23)10(24)13(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,13,23-24,26H,1-2,15H2,(H,20,22)(H,27,28)(H2,16,17,18)/t5-,6+,9+,10+,13+/m0/s1 |
| InChIKey | InChI | 1.03 | LNQDDLRGTAFRLA-VWJPMABRSA-N |
