UY6
Summary
| Name: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-(phenylmethyl)purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol |
| Formula: | C26 H27 N11 O3 |
| Formal charge: | 0 |
| Formula weight: | 541.564 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-(phenylmethyl)purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H27N11O3/c1-35(11-16-20(38)21(39)26(40-16)37-14-33-18-22(27)29-12-31-24(18)37)9-5-8-17-34-19-23(28)30-13-32-25(19)36(17)10-15-6-3-2-4-7-15/h2-4,6-7,12-14,16,20-21,26,38-39H,9-11H2,1H3,(H2,27,29,31)(H2,28,30,32)/t16-,20-,21-,26-/m1/s1 |
| InChIKey | InChI | 1.06 | ZVDFDXJRBXGTOT-RRQFZRKBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(CC#Cc1nc2c(N)ncnc2n1Cc3ccccc3)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56 |
| SMILES | CACTVS | 3.385 | CN(CC#Cc1nc2c(N)ncnc2n1Cc3ccccc3)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(CC#Cc1nc2c(ncnc2n1Cc3ccccc3)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(CC#Cc1nc2c(ncnc2n1Cc3ccccc3)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O |
