GWU
Summary
| Name: | 5'-{(3-aminopropyl)[2-(benzylcarbamamido)ethyl]amino}-5'-deoxyadenosine |
| Formula: | C23 H33 N9 O4 |
| Formal charge: | 0 |
| Formula weight: | 499.566 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-{(3-aminopropyl)[2-(benzylcarbamamido)ethyl]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-azanylpropyl)amino]ethyl]-3-(phenylmethyl)urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NCCCN(CCNC(=O)NCc1ccccc1)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C23H33N9O4/c24-7-4-9-31(10-8-26-23(35)27-11-15-5-2-1-3-6-15)12-16-18(33)19(34)22(36-16)32-14-30-17-20(25)28-13-29-21(17)32/h1-3,5-6,13-14,16,18-19,22,33-34H,4,7-12,24H2,(H2,25,28,29)(H2,26,27,35)/t16-,18-,19-,22-/m1/s1 |
| InChIKey | InChI | 1.06 | XDYSZBVLXUKRDP-WGQQHEPDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCN(CCNC(=O)NCc1ccccc1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34 |
| SMILES | CACTVS | 3.385 | NCCCN(CCNC(=O)NCc1ccccc1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC(=O)NCCN(CCCN)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC(=O)NCCN(CCCN)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
