HDG
Summary
| Name: | (2R,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]hexanamide (non-preferred name) |
| Synonyms: | (R)-SKI-72 |
| Formula: | C32 H42 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 618.726 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]hexanamide (non-preferred name) |
| OpenEye OEToolkits | 2.0.6 | (2~{R},5~{S})-5-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-~{N}-[2-(4-methoxyphenyl)ethyl]-6-[(phenylmethyl)amino]hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CNCc1ccccc1)(CC2C(O)C(C(O2)n3cnc4c3ncnc4N)O)CCC(C(=O)NCCc5ccc(OC)cc5)N |
| InChI | InChI | 1.03 | InChI=1S/C32H42N8O5/c1-44-23-10-7-20(8-11-23)13-14-36-31(43)24(33)12-9-22(17-35-16-21-5-3-2-4-6-21)15-25-27(41)28(42)32(45-25)40-19-39-26-29(34)37-18-38-30(26)40/h2-8,10-11,18-19,22,24-25,27-28,32,35,41-42H,9,12-17,33H2,1H3,(H,36,43)(H2,34,37,38)/t22-,24+,25+,27+,28+,32+/m0/s1 |
| InChIKey | InChI | 1.03 | ZLHYSNFCYFOANJ-DVTMEHRLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(CCNC(=O)[C@H](N)CC[C@H](CNCc2ccccc2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(CCNC(=O)[CH](N)CC[CH](CNCc2ccccc2)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1)CCNC(=O)[C@@H](CC[C@@H](C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)CNCc5ccccc5)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1)CCNC(=O)C(CCC(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CNCc5ccccc5)N |
