KNX
Summary
| Name: | 5'-([(3S)-3-amino-3-carboxypropyl]{4-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]butyl}amino)-5'-deoxyadenosine |
| Formula: | C27 H36 Cl2 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 623.531 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-([(3S)-3-amino-3-carboxypropyl]{4-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]butyl}amino)-5'-deoxyadenosine |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[4-[(4~{R})-7,8-bis(chloranyl)-1,2,3,4-tetrahydroisoquinolin-4-yl]butyl]amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCN(CCCCC1CNCc2c1ccc(Cl)c2Cl)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C27H36Cl2N8O5/c28-17-5-4-15-14(9-32-10-16(15)20(17)29)3-1-2-7-36(8-6-18(30)27(40)41)11-19-22(38)23(39)26(42-19)37-13-35-21-24(31)33-12-34-25(21)37/h4-5,12-14,18-19,22-23,26,32,38-39H,1-3,6-11,30H2,(H,40,41)(H2,31,33,34)/t14-,18-,19+,22+,23+,26+/m0/s1 |
| InChIKey | InChI | 1.03 | VHXBLPZYVDYOPX-STPVDRQBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN(CCCC[C@H]1CNCc2c(Cl)c(Cl)ccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCN(CCCC[CH]1CNCc2c(Cl)c(Cl)ccc12)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(c2c1[C@H](CNC2)CCCCN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(c2c1C(CNC2)CCCCN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)Cl)Cl |
