NKV
Summary
| Name: | N-(2-methylpropanoyl)adenosine |
| Formula: | C14 H19 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 337.331 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(2-methylpropanoyl)adenosine |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]-2-methyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C3(C(C(n2c1c(c(NC(C(C)C)=O)ncn1)nc2)OC3CO)O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H19N5O5/c1-6(2)13(23)18-11-8-12(16-4-15-11)19(5-17-8)14-10(22)9(21)7(3-20)24-14/h4-7,9-10,14,20-22H,3H2,1-2H3,(H,15,16,18,23)/t7-,9-,10-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | RSLAEWMJDPSZPS-AKAIJSEGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | CC(C)C(=O)Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C(=O)Nc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(=O)Nc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O |
