T6X
Summary
Name: | (2R)-2-[[6-(5-naphthalen-1-ylpentylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol |
Formula: | C27 H36 N6 O |
Formal charge: | 0 |
Formula weight: | 460.614 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[6-(5-naphthalen-1-ylpentylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C27H36N6O/c1-4-22(17-34)30-27-31-25(24-26(32-27)33(18-29-24)19(2)3)28-16-9-5-6-11-20-13-10-14-21-12-7-8-15-23(20)21/h7-8,10,12-15,18-19,22,34H,4-6,9,11,16-17H2,1-3H3,(H2,28,30,31,32)/t22-/m1/s1 |
InChIKey | InChI | 1.06 | VMZLWLKLMRYJFQ-JOCHJYFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](CO)Nc1nc(NCCCCCc2cccc3ccccc23)c4ncn(C(C)C)c4n1 |
SMILES | CACTVS | 3.385 | CC[CH](CO)Nc1nc(NCCCCCc2cccc3ccccc23)c4ncn(C(C)C)c4n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCCCc3cccc4c3cccc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCCCc3cccc4c3cccc4 |