KBJ
Summary
| Name: | 5'-O-[(2-phenylethyl)carbamoyl]guanosine |
| Formula: | C19 H22 N6 O6 |
| Formal charge: | 0 |
| Formula weight: | 430.415 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(2-phenylethyl)carbamoyl]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}-(2-phenylethyl)carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(NCCc1ccccc1)(OCC4OC(n2c3c(nc2)C(NC(=N3)N)=O)C(C4O)O)=O |
| InChI | InChI | 1.03 | InChI=1S/C19H22N6O6/c20-18-23-15-12(16(28)24-18)22-9-25(15)17-14(27)13(26)11(31-17)8-30-19(29)21-7-6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,26-27H,6-8H2,(H,21,29)(H3,20,23,24,28)/t11-,13-,14-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | QOLMNPPGFSBCCF-LSCFUAHRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](COC(=O)NCCc4ccccc4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](COC(=O)NCCc4ccccc4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CCNC(=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)CCNC(=O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O |
