J2B
Summary
| Name: | O-[(1R,2R,3R)-5-{[(S)-{[(2R,3R,4R,5R)-2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydro furan-3-yl]oxy}(sulfanyl)phosphoryl]oxy}-1-(6-amino-9H-purin-9-yl)-1,2-dihydroxypentan-3-yl] dihydrogen (R)-phosphorothioate |
| Synonyms: | cleaved nonhydrolyzable phosphorothioate analog of 2'3 |
| Formula: | C20 H28 N10 O12 P2 S2 |
| Formal charge: | 0 |
| Formula weight: | 726.574 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | O-[(1R,2R,3R)-5-{[(S)-{[(2R,3R,4R,5R)-2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxy}(sulfanyl)phosphoryl]oxy}-1-(6-amino-9H-purin-9-yl)-1,2-dihydroxypentan-3-yl] dihydrogen (R)-phosphorothioate (non-preferred name) |
| OpenEye OEToolkits | 2.0.6 | [(1~{R},2~{R},3~{R})-1-(6-aminopurin-9-yl)-5-[[(2~{R},3~{R},4~{R},5~{R})-2-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxy-1,2-bis(oxidanyl)pentan-3-yl]oxy-sulfanyl-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C3(C(C(n2c1c(C(N=C(N1)N)=O)nc2)OC3CO)OP(OCCC(C(C(n5c4c(c(ncn4)N)nc5)O)O)OP(=O)(O)S)(=O)S)O |
| InChI | InChI | 1.03 | InChI=1S/C20H28N10O12P2S2/c21-14-9-15(24-4-23-14)29(5-25-9)18(35)12(33)7(41-43(36,37)45)1-2-39-44(38,46)42-13-11(32)8(3-31)40-19(13)30-6-26-10-16(30)27-20(22)28-17(10)34/h4-8,11-13,18-19,31-33,35H,1-3H2,(H,38,46)(H2,21,23,24)(H2,36,37,45)(H3,22,27,28,34)/t7-,8-,11-,12-,13-,18-,19-,44+/m1/s1 |
| InChIKey | InChI | 1.03 | WDMUGQSSXDUMIY-MHPWAGLLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P@](S)(=O)OCC[C@@H](O[P](O)(S)=O)[C@@H](O)[C@@H](O)n4cnc5c(N)ncnc45)c2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2ncn([CH]3O[CH](CO)[CH](O)[CH]3O[P](S)(=O)OCC[CH](O[P](O)(S)=O)[CH](O)[CH](O)n4cnc5c(N)ncnc45)c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)[C@@H]([C@@H]([C@@H](CCO[P@@](=O)(O[C@@H]3[C@@H]([C@H](O[C@H]3n4cnc5c4NC(=NC5=O)N)CO)O)S)OP(=O)(O)S)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)C(C(C(CCOP(=O)(OC3C(C(OC3n4cnc5c4NC(=NC5=O)N)CO)O)S)OP(=O)(O)S)O)O)N |
