LXI
Summary
| Name: | 5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine |
| Formula: | C13 H17 N8 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 444.363 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(R)-(2-amino-1H-imidazol-1-yl)(sulfanyl)phosphoryl]guanosine |
| OpenEye OEToolkits | 2.0.7 | 2-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[[(2-azanylimidazol-1-yl)-sulfanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-1~{H}-purin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1nccn1P(=O)(S)OCC1OC(n2cnc3c2N=C(N)NC3=O)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C13H17N8O6PS/c14-12-18-9-6(10(24)19-12)17-4-20(9)11-8(23)7(22)5(27-11)3-26-28(25,29)21-2-1-16-13(21)15/h1-2,4-5,7-8,11,22-23H,3H2,(H2,15,16)(H,25,29)(H3,14,18,19,24)/t5-,7-,8-,11-,28-/m1/s1 |
| InChIKey | InChI | 1.03 | KURJQYGWAXZKPO-RMPAVHDKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](S)(=O)n4ccnc4N)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](S)(=O)n4ccnc4N)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cn(c(n1)N)[P@@](=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)S |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cn(c(n1)N)P(=O)(OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)S |
