SGT
Summary
| Name: | 2-amino-9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-1,9-dihydro-6H-purine-6-thione |
| Formula: | C10 H16 N5 O12 P3 S |
| Formal charge: | 0 |
| Formula weight: | 523.247 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-amino-9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-1,9-dihydro-6H-purine-6-thione |
| OpenEye OEToolkits | 2.0.6 | [[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-sulfanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | P(=O)(O)(O)OP(OP(=O)(O)OCC1OC(CC1O)n2cnc3C(=S)NC(=Nc23)N)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(31)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,16H,1-2H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,31)/t4-,5+,6+/m0/s1 |
| InChIKey | InChI | 1.03 | BXZRFHUVVWIHMV-KVQBGUIXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=S)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 |
| SMILES | CACTVS | 3.385 | NC1=Nc2n(cnc2C(=S)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=S)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=S)N |
