I0B
Summary
| Name: | 5'-([2-(benzylcarbamamido)ethyl]{3-[N'-(3-bromophenyl)carbamimidamido]propyl}amino)-5'-deoxyadenosine |
| Formula: | C30 H38 Br N11 O4 |
| Formal charge: | 0 |
| Formula weight: | 696.598 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-([2-(benzylcarbamamido)ethyl]{3-[N'-(3-bromophenyl)carbamimidamido]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}-(3-bromophenyl)carbamimidoyl]amino]propyl]amino]ethyl]-3-(phenylmethyl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1cccc(c1)NC(=N)NCCCN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C30H38BrN11O4/c31-20-8-4-9-21(14-20)40-29(33)34-10-5-12-41(13-11-35-30(45)36-15-19-6-2-1-3-7-19)16-22-24(43)25(44)28(46-22)42-18-39-23-26(32)37-17-38-27(23)42/h1-4,6-9,14,17-18,22,24-25,28,43-44H,5,10-13,15-16H2,(H2,32,37,38)(H3,33,34,40)(H2,35,36,45)/t22-,24-,25-,28-/m1/s1 |
| InChIKey | InChI | 1.06 | GYMQWYWYFKTHMW-ZYWWQZICSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN(CCCNC(=N)Nc4cccc(Br)c4)CCNC(=O)NCc5ccccc5)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CN(CCCNC(=N)Nc4cccc(Br)c4)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)\Nc5cccc(c5)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC(=O)NCCN(CCCNC(=N)Nc2cccc(c2)Br)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
