Q34
Summary
| Name: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine |
| Formula: | C25 H33 Cl N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 561.033 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(4-chlorophenyl)methyl]azetidin-3-yl}methyl)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-[[1-[(4-chlorophenyl)methyl]azetidin-3-yl]methyl]amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(N)CCN(CC1CN(C1)Cc2ccc(cc2)Cl)CC3C(O)C(O)C(O3)n5c4ncnc(c4nc5)N |
| InChI | InChI | 1.03 | InChI=1S/C25H33ClN8O5/c26-16-3-1-14(2-4-16)7-33-9-15(10-33)8-32(6-5-17(27)25(37)38)11-18-20(35)21(36)24(39-18)34-13-31-19-22(28)29-12-30-23(19)34/h1-4,12-13,15,17-18,20-21,24,35-36H,5-11,27H2,(H,37,38)(H2,28,29,30)/t17-,18+,20+,21+,24+/m0/s1 |
| InChIKey | InChI | 1.03 | BNFSVXBSRYHZTB-XCPBYIKRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN(CC1CN(C1)Cc2ccc(Cl)cc2)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(CC1CN(C1)Cc2ccc(Cl)cc2)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN2CC(C2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CN2CC(C2)CN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)Cl |
