KGV
Summary
| Name: | 3'-deoxy-3'-(D-phenylalanylamino)adenosine 5'-(dihydrogen phosphate) |
| Formula: | C19 H24 N7 O7 P |
| Formal charge: | 0 |
| Formula weight: | 493.41 Da |
| Component type: | RNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3'-deoxy-3'-(D-phenylalanylamino)adenosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 2.0.6 | [(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[[(2~{R})-2-azanyl-3-phenyl-propanoyl]amino]-4-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1nc2c(c(n1)N)ncn2C4C(C(NC(=O)C(Cc3ccccc3)N)C(O4)COP(O)(O)=O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H24N7O7P/c20-11(6-10-4-2-1-3-5-10)18(28)25-13-12(7-32-34(29,30)31)33-19(15(13)27)26-9-24-14-16(21)22-8-23-17(14)26/h1-5,8-9,11-13,15,19,27H,6-7,20H2,(H,25,28)(H2,21,22,23)(H2,29,30,31)/t11-,12-,13-,15-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | FGNMGARNYLAFLT-XDJZACDYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(O)=O)n3cnc4c(N)ncnc34 |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccccc1)C(=O)N[CH]2[CH](O)[CH](O[CH]2CO[P](O)(O)=O)n3cnc4c(N)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)C[C@H](C(=O)N[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)COP(=O)(O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CC(C(=O)NC2C(OC(C2O)n3cnc4c3ncnc4N)COP(=O)(O)O)N |
