Q2D
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}benzene-1-sulfonyl fluoride |
| Formula: | C25 H24 F I N6 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 682.529 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}benzene-1-sulfonyl fluoride |
| OpenEye OEToolkits | 2.0.7 | 3-[[(3~{R})-3-[[6-azanyl-8-[(6-iodanyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]methyl]piperidin-1-yl]methyl]benzenesulfonyl fluoride |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12ncnc(c1nc(n2CC3CN(CCC3)Cc4cccc(c4)S(F)(=O)=O)Sc6c(cc5c(OCO5)c6)I)N |
| InChI | InChI | 1.03 | InChI=1S/C25H24FIN6O4S2/c26-39(34,35)17-5-1-3-15(7-17)10-32-6-2-4-16(11-32)12-33-24-22(23(28)29-13-30-24)31-25(33)38-21-9-20-19(8-18(21)27)36-14-37-20/h1,3,5,7-9,13,16H,2,4,6,10-12,14H2,(H2,28,29,30)/t16-/m1/s1 |
| InChIKey | InChI | 1.03 | GWFJRSCGJINASO-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(C[C@@H]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(C[CH]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)S(=O)(=O)F)CN2CCC[C@H](C2)Cn3c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)S(=O)(=O)F)CN2CCCC(C2)Cn3c4c(c(ncn4)N)nc3Sc5cc6c(cc5I)OCO6 |
