Q2M
Summary
| Name: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine |
| Formula: | C23 H32 N8 O5 S |
| Formal charge: | 0 |
| Formula weight: | 532.616 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(thiophen-2-yl)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-(thiophen-2-ylmethyl)azetidin-3-yl]methyl]amino]-2-azanyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2nc1n(cnc1c(n2)N)C5C(C(O)C(CN(CCC(C(=O)O)N)CC3CN(C3)Cc4cccs4)O5)O |
| InChI | InChI | 1.03 | InChI=1S/C23H32N8O5S/c24-15(23(34)35)3-4-29(6-13-7-30(8-13)9-14-2-1-5-37-14)10-16-18(32)19(33)22(36-16)31-12-28-17-20(25)26-11-27-21(17)31/h1-2,5,11-13,15-16,18-19,22,32-33H,3-4,6-10,24H2,(H,34,35)(H2,25,26,27)/t15-,16+,18+,19+,22+/m0/s1 |
| InChIKey | InChI | 1.03 | KJOQVBZBXKPYJX-XVZIYINBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCN(CC1CN(C1)Cc2sccc2)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)Cc2sccc2)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(sc1)CN2CC(C2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(sc1)CN2CC(C2)CN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
