A1CWA
Summary
| Name: | (2-azanylimidazol-1-yl)-[[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy]phosphinic acid |
| Synonyms: | 5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]-2'-deoxyguanosine |
| Formula: | C13 H17 N8 O6 P |
| Formal charge: | 0 |
| Formula weight: | 412.298 Da |
| Component type: | DNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]-2'-deoxyguanosine |
| OpenEye OEToolkits | 3.1.0.0 | (2-azanylimidazol-1-yl)-[[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy]phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Nc1nccn1P(=O)(O)OCC1OC(CC1O)n1cnc2c1N=C(N)NC2=O |
| InChI | InChI | 1.06 | InChI=1S/C13H17N8O6P/c14-12-18-10-9(11(23)19-12)17-5-20(10)8-3-6(22)7(27-8)4-26-28(24,25)21-2-1-16-13(21)15/h1-2,5-8,22H,3-4H2,(H2,15,16)(H,24,25)(H3,14,18,19,23)/t6-,7+,8+/m0/s1 |
| InChIKey | InChI | 1.06 | UDDIXTSYRLRNQW-XLPZGREQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)n4ccnc4N)O3 |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)n4ccnc4N)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cn(c(n1)N)P(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)n3cnc4c3N=C(NC4=O)N)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cn(c(n1)N)P(=O)(O)OCC2C(CC(O2)n3cnc4c3N=C(NC4=O)N)O |
