4S1
Summary
| Name: | (1R,2S,3R,5R)-3-{[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino}-5-(hydroxymethyl)cyclopentane-1,2-diol |
| Formula: | C20 H25 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 415.509 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,3R,5R)-3-{[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino}-5-(hydroxymethyl)cyclopentane-1,2-diol |
| OpenEye OEToolkits | 1.9.2 | (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(nc(NCCC)ncc1c2sc3c(n2)cccc3)NC4C(O)C(O)C(C4)CO |
| InChI | InChI | 1.03 | InChI=1S/C20H25N5O3S/c1-2-7-21-20-22-9-12(19-24-13-5-3-4-6-15(13)29-19)18(25-20)23-14-8-11(10-26)16(27)17(14)28/h3-6,9,11,14,16-17,26-28H,2,7-8,10H2,1H3,(H2,21,22,23,25)/t11-,14-,16-,17+/m1/s1 |
| InChIKey | InChI | 1.03 | HIFONLZQROGEJE-PREXVCJDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCNc1ncc(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3sc4ccccc4n3 |
| SMILES | CACTVS | 3.385 | CCCNc1ncc(c(N[CH]2C[CH](CO)[CH](O)[CH]2O)n1)c3sc4ccccc4n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCCNc1ncc(c(n1)N[C@@H]2C[C@@H]([C@H]([C@H]2O)O)CO)c3nc4ccccc4s3 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCCNc1ncc(c(n1)NC2CC(C(C2O)O)CO)c3nc4ccccc4s3 |
