FPJ
Summary
| Name: | 5'-O-[(R)-hydroxy(propanoylamino)phosphoryl]adenosine |
| Formula: | C13 H19 N6 O7 P |
| Formal charge: | 0 |
| Formula weight: | 402.3 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(R)-hydroxy(propanoylamino)phosphoryl]adenosine |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-propanoyl-phosphonamidic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2n(c1c(c(ncn1)N)n2)C3C(C(O)C(COP(NC(=O)CC)(O)=O)O3)O |
| InChI | InChI | 1.03 | InChI=1S/C13H19N6O7P/c1-2-7(20)18-27(23,24)25-3-6-9(21)10(22)13(26-6)19-5-17-8-11(14)15-4-16-12(8)19/h4-6,9-10,13,21-22H,2-3H2,1H3,(H2,14,15,16)(H2,18,20,23,24)/t6-,9-,10-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | YXHIVTXRAWARSD-ZRFIDHNTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CCC(=O)N[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)NP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O |
