A1CHO
Summary
| Name: | (1S,2R,3S,5R)-3-{2-[2-amino-6-(2-hydroxyethyl)quinolin-7-yl]ethyl}-5-(7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol |
| Formula: | C24 H27 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 433.503 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1S,2R,3S,5R)-3-{2-[2-amino-6-(2-hydroxyethyl)quinolin-7-yl]ethyl}-5-(7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},2~{R},3~{S},5~{R})-3-[2-[2-azanyl-6-(2-hydroxyethyl)quinolin-7-yl]ethyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-cyclopentane-1,2-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Nc1nc2cc(CCC3CC(C(O)C3O)n3ccc4cncnc43)c(CCO)cc2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C24H27N5O3/c25-21-4-3-16-9-15(6-8-30)14(10-19(16)28-21)1-2-17-11-20(23(32)22(17)31)29-7-5-18-12-26-13-27-24(18)29/h3-5,7,9-10,12-13,17,20,22-23,30-32H,1-2,6,8,11H2,(H2,25,28)/t17-,20+,22+,23-/m0/s1 |
| InChIKey | InChI | 1.06 | XZLOKSDJSHSIIA-ZECSIRQKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ccc2cc(CCO)c(CC[C@H]3C[C@H]([C@H](O)[C@@H]3O)n4ccc5cncnc45)cc2n1 |
| SMILES | CACTVS | 3.385 | Nc1ccc2cc(CCO)c(CC[CH]3C[CH]([CH](O)[CH]3O)n4ccc5cncnc45)cc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(nc2c1cc(c(c2)CC[C@H]3C[C@H]([C@@H]([C@@H]3O)O)n4ccc5c4ncnc5)CCO)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(nc2c1cc(c(c2)CCC3CC(C(C3O)O)n4ccc5c4ncnc5)CCO)N |
