HHJ
Summary
| Name: | 5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine |
| Formula: | C21 H23 N7 O6 |
| Formal charge: | 0 |
| Formula weight: | 469.451 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-{[2-(1H-indol-3-yl)ethyl]carbamoyl}guanosine |
| OpenEye OEToolkits | 1.9.2 | [(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[2-(1H-indol-3-yl)ethyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C5N=C(N)Nc1c5ncn1C2OC(C(O)C2O)COC(=O)NCCc4c3ccccc3nc4 |
| InChI | InChI | 1.03 | InChI=1S/C21H23N7O6/c22-20-26-17-14(18(31)27-20)25-9-28(17)19-16(30)15(29)13(34-19)8-33-21(32)23-6-5-10-7-24-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,24,29-30H,5-6,8H2,(H,23,32)(H3,22,26,27,31)/t13-,15-,16-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | WKHCFGWBMMFLHU-NVQRDWNXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2ncn([C@@H]3O[C@H](COC(=O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)c2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2ncn([CH]3O[CH](COC(=O)NCCc4c[nH]c5ccccc45)[CH](O)[CH]3O)c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)c(c[nH]2)CCNC(=O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4NC(=NC5=O)N)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc2c(c1)c(c[nH]2)CCNC(=O)OCC3C(C(C(O3)n4cnc5c4NC(=NC5=O)N)O)O |
