A1A3H
(2R)-2-amino-3-(4-{[(R)-{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)propanoic acid (non-preferred name)
| Created: | 2024-08-26 |
| Last modified: | 2025-05-07 |
Find Related PDB Entry |
|---|
Find related ligands: |
|---|
Chemical Details | |
|---|---|
| Formal Charge | 0 |
| Atom Count | 57 |
| Chiral Atom Count | 4 |
| Bond Count | 60 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
|---|---|
| Name | (2R)-2-amino-3-(4-{[(R)-{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}phenyl)propanoic acid (non-preferred name) |
| Systematic Name (OpenEye OEToolkits) | (2~{S})-3-[4-[[(2~{S},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxyphenyl]-2-azanyl-propanoic acid |
| Formula | C19 H23 N6 O8 P |
| Molecular Weight | 494.395 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C(N)Cc1ccc(cc1)OP(=O)(O)OCC1OC(CC1O)n1cnc2c(N)ncnc21 |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccc(O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)n3cnc4c(N)ncnc34)cc1)C(O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)OCC2C(CC(O2)n3cnc4c3ncnc4N)O |
| Canonical SMILES | CACTVS | 3.385 | N[C@@H](Cc1ccc(O[P](O)(=O)OC[C@@H]2O[C@H](C[C@@H]2O)n3cnc4c(N)ncnc34)cc1)C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)OC[C@H]2[C@H](C[C@@H](O2)n3cnc4c3ncnc4N)O |
| InChI | InChI | 1.06 | InChI=1S/C19H23N6O8P/c20-12(19(27)28)5-10-1-3-11(4-2-10)33-34(29,30)31-7-14-13(26)6-15(32-14)25-9-24-16-17(21)22-8-23-18(16)25/h1-4,8-9,12-15,26H,5-7,20H2,(H,27,28)(H,29,30)(H2,21,22,23) |
| InChIKey | InChI | 1.06 | FVTPNOGUOYZKIO-UHFFFAOYSA-N |
