I1K
Summary
| Name: | 5'-{[2-(benzylcarbamamido)ethyl][3-(N'-cyclopentylcarbamimidamido)propyl]amino}-5'-deoxyadenosine |
| Formula: | C29 H43 N11 O4 |
| Formal charge: | 0 |
| Formula weight: | 609.723 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-{[2-(benzylcarbamamido)ethyl][3-(N'-cyclopentylcarbamimidamido)propyl]amino}-5'-deoxyadenosine |
| OpenEye OEToolkits | 2.0.7 | 1-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[(~{N}-cyclopentylcarbamimidoyl)amino]propyl]amino]ethyl]-3-(phenylmethyl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N=C(NC1CCCC1)NCCCN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C29H43N11O4/c30-25-22-26(36-17-35-25)40(18-37-22)27-24(42)23(41)21(44-27)16-39(13-6-11-32-28(31)38-20-9-4-5-10-20)14-12-33-29(43)34-15-19-7-2-1-3-8-19/h1-3,7-8,17-18,20-21,23-24,27,41-42H,4-6,9-16H2,(H2,30,35,36)(H3,31,32,38)(H2,33,34,43)/t21-,23-,24-,27-/m1/s1 |
| InChIKey | InChI | 1.06 | BGNWKEZAKOEUDI-VBHAUSMQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCCNC(=N)NC4CCCC4)CCNC(=O)NCc5ccccc5)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCCNC(=N)NC4CCCC4)CCNC(=O)NCc5ccccc5)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\NCCCN(CCNC(=O)NCc1ccccc1)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)/NC5CCCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC(=O)NCCN(CCCNC(=N)NC2CCCC2)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
