KBD
Summary
| Name: | 5'-O-(benzylcarbamoyl)guanosine |
| Formula: | C18 H20 N6 O6 |
| Formal charge: | 0 |
| Formula weight: | 416.388 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-(benzylcarbamoyl)guanosine |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(phenylmethyl)carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1C(c2c(N=C1N)n(cn2)C4C(C(C(COC(NCc3ccccc3)=O)O4)O)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C18H20N6O6/c19-17-22-14-11(15(27)23-17)21-8-24(14)16-13(26)12(25)10(30-16)7-29-18(28)20-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,25-26H,6-7H2,(H,20,28)(H3,19,22,23,27)/t10-,12-,13-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | LCCRNJDOCQAPJZ-XNIJJKJLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](COC(=O)NCc4ccccc4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](COC(=O)NCc4ccccc4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CNC(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CNC(=O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O |
