A1AAF
Summary
| Name: | methyl (1S,2R,3S,4R,5R)-4-{2-[(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)-9H-purin-9-yl}-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate |
| Formula: | C20 H18 Cl N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 459.906 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl (1S,2R,3S,4R,5R)-4-{2-[(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)-9H-purin-9-yl}-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate |
| OpenEye OEToolkits | 2.0.7 | methyl (1~{S},2~{R},3~{S},4~{R},5~{S})-4-[2-[2-(5-chloranylthiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-bis(oxidanyl)bicyclo[3.1.0]hexane-1-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(C#Cc2nc(NC)c3ncn(C4C5CC5(C(=O)OC)C(O)C4O)c3n2)s1 |
| InChI | InChI | 1.06 | InChI=1S/C20H18ClN5O4S/c1-22-17-13-18(25-12(24-17)6-4-9-3-5-11(21)31-9)26(8-23-13)14-10-7-20(10,19(29)30-2)16(28)15(14)27/h3,5,8,10,14-16,27-28H,7H2,1-2H3,(H,22,24,25)/t10?,14?,15?,16?,20-/m0/s1 |
| InChIKey | InChI | 1.06 | OXHKHNQYCDYUIU-LJARFEBYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1nc(nc2n(cnc12)[C@H]3[C@H](O)[C@H](O)[C@@]4(C[C@H]34)C(=O)OC)C#Cc5sc(Cl)cc5 |
| SMILES | CACTVS | 3.385 | CNc1nc(nc2n(cnc12)[CH]3[CH](O)[CH](O)[C]4(C[CH]34)C(=O)OC)C#Cc5sc(Cl)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1c2c(nc(n1)C#Cc3ccc(s3)Cl)n(cn2)[C@@H]4[C@H]5C[C@]5([C@H]([C@H]4O)O)C(=O)OC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNc1c2c(nc(n1)C#Cc3ccc(s3)Cl)n(cn2)C4C5CC5(C(C4O)O)C(=O)OC |
