Q2J
Summary
| Name: | 3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid |
| Formula: | C22 H21 I N6 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 624.474 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[(3-{6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}propyl)amino]methyl}benzene-1-sulfinic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[[3-[6-azanyl-8-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]propylamino]methyl]benzenesulfinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(NCc1cc(ccc1)S(O)=O)CCn3c(nc2c(N)ncnc23)Sc5cc4OCOc4cc5I |
| InChI | InChI | 1.03 | InChI=1S/C22H21IN6O4S2/c23-15-8-16-17(33-12-32-16)9-18(15)34-22-28-19-20(24)26-11-27-21(19)29(22)6-2-5-25-10-13-3-1-4-14(7-13)35(30)31/h1,3-4,7-9,11,25H,2,5-6,10,12H2,(H,30,31)(H2,24,26,27) |
| InChIKey | InChI | 1.03 | VMPXUKCASNDBMB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(CCCNCc3cccc(c3)[S](O)=O)c(Sc4cc5OCOc5cc4I)nc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(CCCNCc3cccc(c3)[S](O)=O)c(Sc4cc5OCOc5cc4I)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)S(=O)O)CNCCCn2c3c(c(ncn3)N)nc2Sc4cc5c(cc4I)OCO5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)S(=O)O)CNCCCn2c3c(c(ncn3)N)nc2Sc4cc5c(cc4I)OCO5 |
