KB7
Summary
| Name: | 5'-O-(ethylcarbamoyl)guanosine |
| Formula: | C13 H18 N6 O6 |
| Formal charge: | 0 |
| Formula weight: | 354.319 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-(ethylcarbamoyl)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}-ethylcarbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1C(c3c(N=C1N)n(C2C(C(C(COC(=O)NCC)O2)O)O)cn3)=O |
| InChI | InChI | 1.03 | InChI=1S/C13H18N6O6/c1-2-15-13(23)24-3-5-7(20)8(21)11(25-5)19-4-16-6-9(19)17-12(14)18-10(6)22/h4-5,7-8,11,20-21H,2-3H2,1H3,(H,15,23)(H3,14,17,18,22)/t5-,7-,8-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | UQGAPQHFXCJSGR-IOSLPCCCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N |
| SMILES | CACTVS | 3.385 | CCNC(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCNC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=C(NC3=O)N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCNC(=O)OCC1C(C(C(O1)n2cnc3c2N=C(NC3=O)N)O)O |
