6L1
Summary
| Name: | 5'-O-[(R)-{[(3S)-3-aminobutanoyl]oxy}(hydroxy)phosphoryl]adenosine |
| Formula: | C14 H21 N6 O8 P |
| Formal charge: | 0 |
| Formula weight: | 432.326 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(R)-{[(3S)-3-aminobutanoyl]oxy}(hydroxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 2.0.4 | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (3~{S})-3-azanylbutanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c21n(cnc1c(ncn2)N)C3OC(COP(OC(CC(C)N)=O)(O)=O)C(O)C3O |
| InChI | InChI | 1.03 | InChI=1S/C14H21N6O8P/c1-6(15)2-8(21)28-29(24,25)26-3-7-10(22)11(23)14(27-7)20-5-19-9-12(16)17-4-18-13(9)20/h4-7,10-11,14,22-23H,2-3,15H2,1H3,(H,24,25)(H2,16,17,18)/t6-,7+,10+,11+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | LUQUWKZWZFRYGL-LTOLZBHSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N)CC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | C[CH](N)CC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@@H](CC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(CC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N |
