Q2V
Summary
| Name: | 5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)azetidin-3-yl]methyl}amino)-5'-deoxyadenosine |
| Formula: | C33 H42 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 630.737 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-([(3S)-3-amino-3-carboxypropyl]{[1-(3,3-diphenylpropyl)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-(3,3-diphenylpropyl)azetidin-3-yl]methyl]amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n6cnc5n(C4OC(CN(CC3CN(CCC(c1ccccc1)c2ccccc2)C3)CCC(C(=O)O)N)C(C4O)O)cnc5c6N |
| InChI | InChI | 1.03 | InChI=1S/C33H42N8O5/c34-25(33(44)45)12-14-40(18-26-28(42)29(43)32(46-26)41-20-38-27-30(35)36-19-37-31(27)41)17-21-15-39(16-21)13-11-24(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-10,19-21,24-26,28-29,32,42-43H,11-18,34H2,(H,44,45)(H2,35,36,37)/t25-,26+,28+,29+,32+/m0/s1 |
| InChIKey | InChI | 1.03 | VHPRRJZGFMSHQV-JUCHKJSUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN(CC1CN(CCC(c2ccccc2)c3ccccc3)C1)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCN(CC1CN(CCC(c2ccccc2)c3ccccc3)C1)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C(CCN2CC(C2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)c6ccccc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C(CCN2CC(C2)CN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)c6ccccc6 |
