42P
Summary
| Name: | (1R,2S,3R,5R)-3-({5-(1,3-benzothiazol-2-yl)-6-chloro-2-[(3-methoxypropyl)amino]pyrimidin-4-yl}amino)-5-(hydroxymethyl)cyclopentane-1,2-diol |
| Formula: | C21 H26 Cl N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 479.98 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S,3R,5R)-3-({5-(1,3-benzothiazol-2-yl)-6-chloro-2-[(3-methoxypropyl)amino]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)-6-chloranyl-2-(3-methoxypropylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc4nc(nc(NC1CC(CO)C(O)C1O)c4c2nc3ccccc3s2)NCCCOC |
| InChI | InChI | 1.03 | InChI=1S/C21H26ClN5O4S/c1-31-8-4-7-23-21-26-18(22)15(20-25-12-5-2-3-6-14(12)32-20)19(27-21)24-13-9-11(10-28)16(29)17(13)30/h2-3,5-6,11,13,16-17,28-30H,4,7-10H2,1H3,(H2,23,24,26,27)/t11-,13-,16-,17+/m1/s1 |
| InChIKey | InChI | 1.03 | JCZKEQVPLPZLFI-ZPUIDXCVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COCCCNc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3sc4ccccc4n3 |
| SMILES | CACTVS | 3.385 | COCCCNc1nc(Cl)c(c(N[CH]2C[CH](CO)[CH](O)[CH]2O)n1)c3sc4ccccc4n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | COCCCNc1nc(c(c(n1)Cl)c2nc3ccccc3s2)N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)CO |
| SMILES | OpenEye OEToolkits | 1.9.2 | COCCCNc1nc(c(c(n1)Cl)c2nc3ccccc3s2)NC4CC(C(C4O)O)CO |
