J2A
Summary
| Name: | (2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione |
| Synonyms: | nonhydrolyzable phosphorothioate analog of 2'3 |
| Formula: | C20 H24 N10 O11 P2 S2 |
| Formal charge: | 0 |
| Formula weight: | 706.542 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione |
| OpenEye OEToolkits | 2.0.6 | 9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{S},12~{S},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9,18-bis(oxidanyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-2-azanyl-3~{H}-purin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C54C(COP(OC1C(O)C(OC1n3c2c(C(N=C(N2)N)=O)nc3)COP(O4)(=O)S)(=O)S)OC(C5O)n6c7c(nc6)c(ncn7)N |
| InChI | InChI | 1.03 | InChI=1S/C20H24N10O11P2S2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(39-18)2-37-43(35,45)41-13-10(31)6(1-36-42(34,44)40-12)38-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,44)(H,35,45)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-,42+,43-/m1/s1 |
| InChIKey | InChI | 1.03 | NVOTUSOAWRDABP-JRZJYRHUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2ncn([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P@](S)(=O)O[C@@H]3[C@@H]4O)n6cnc7c(N)ncnc67)c2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2ncn([CH]3O[CH]4CO[P](S)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](S)(=O)O[CH]3[CH]4O)n6cnc7c(N)ncnc67)c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O[C@@H]5[C@@H]([C@@H](CO[P@@](=O)(O4)S)O[C@H]5n6cnc7c6NC(=NC7=O)N)O)S)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(OC5C(C(COP(=O)(O4)S)OC5n6cnc7c6NC(=NC7=O)N)O)S)O)N |
