A1AG2
Summary
| Name: | 3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}-6-fluoro-2-hydroxybenzaldehyde |
| Formula: | C26 H24 F I N6 O4 S |
| Formal charge: | 0 |
| Formula weight: | 662.474 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}-6-fluoro-2-hydroxybenzaldehyde |
| OpenEye OEToolkits | 2.0.7 | 3-[[(3~{S})-3-[[6-azanyl-8-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]methyl]-6-fluoranyl-2-oxidanyl-benzaldehyde |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Fc1ccc(CN2CCCC(C2)Cn2c3ncnc(N)c3nc2Sc2cc3OCOc3cc2I)c(O)c1C=O |
| InChI | InChI | 1.06 | InChI=1S/C26H24FIN6O4S/c27-17-4-3-15(23(36)16(17)11-35)10-33-5-1-2-14(8-33)9-34-25-22(24(29)30-12-31-25)32-26(34)39-21-7-20-19(6-18(21)28)37-13-38-20/h3-4,6-7,11-12,14,36H,1-2,5,8-10,13H2,(H2,29,30,31)/t14-/m0/s1 |
| InChIKey | InChI | 1.06 | KTMOYNRHBABLKL-AWEZNQCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(C[C@@H]3CCCN(C3)Cc4ccc(F)c(C=O)c4O)c(Sc5cc6OCOc6cc5I)nc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(C[CH]3CCCN(C3)Cc4ccc(F)c(C=O)c4O)c(Sc5cc6OCOc6cc5I)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1CN2CCC[C@@H](C2)Cn3c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6)O)C=O)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1CN2CCCC(C2)Cn3c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6)O)C=O)F |
