Obsolete: 39E
Summary
| Name: | (R)-2,4-DIAMINO-5-((7,8-DICARBAUNDECABORAN-7-YL)METHYL)-6-METHYLPYRIMIDINE |
| Formula: | C8 H20 B9 N4 |
| Formal charge: | 0 |
| Formula weight: | 269.57 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | n1c(c(c(nc1N)N)CC29%12B8B%157%10B4[H]B53C2%11B36%13B45%15B67%14B89%10B%11%12%13%14)C |
| InChI | InChI | 1.06 | InChI=1S/C8H20B9N4/c1-3-4(5(18)21-6(19)20-3)2-8-7-11-13(7)12(7,8)14(8)9(8)15(14)10(22-11)16(11,13,15)17(12,13,14)15/h7,9-17H,2H2,1H3,(H4,18,19,20,21) |
| InChIKey | InChI | 1.06 | ITWYLEOPKOXNTM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc(N)nc(N)c1C[C+]234[BH-]5[BH]267[BH]389[CH]4%10[BH2]%11[BH]%12%13%14[BH2-][BH+]56%12[BH]78%13[BH]9%10%11%14 |
| SMILES | CACTVS | 3.385 | Cc1nc(N)nc(N)c1C[C+]234[BH-]5[BH]267[BH]389[CH]4%10[BH2]%11[BH]%12%13%14[BH2-][BH+]56%12[BH]78%13[BH]9%10%11%14 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]1[BH]2[BH]345[BH]267[BH]18[BH]691[BH]732[BH]434[BH]292[CH]18C23([BH]54)Cc1c(nc(nc1N)N)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | [H]1[BH]2[BH]345[BH]267[BH]18[BH]691[BH]732[BH]434[BH]292[CH]18C23([BH]54)Cc1c(nc(nc1N)N)C |
