IQG
Summary
| Name: | N-(2-amino-3-methyl-3H-imidazo[4,5-f]quinolin-5-yl)-2'-deoxyguanosine 5'-(dihydrogen phosphate) |
| Formula: | C21 H22 N9 O7 P |
| Formal charge: | 0 |
| Formula weight: | 543.429 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(2-amino-3-methyl-3H-imidazo[4,5-f]quinolin-5-yl)-2'-deoxyguanosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.6 | [(2R,3S,5R)-5-[2-[(2-azanyl-3-methyl-imidazo[4,5-f]quinolin-5-yl)amino]-6-oxidanylidene-1H-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC6OC(n5cnc4c5N=C(Nc3c1ncccc1c2nc(N)n(c2c3)C)NC4=O)CC6O |
| InChI | InChI | 1.03 | InChI=1S/C21H22N9O7P/c1-29-11-5-10(15-9(3-2-4-23-15)16(11)26-20(29)22)25-21-27-18-17(19(32)28-21)24-8-30(18)14-6-12(31)13(37-14)7-36-38(33,34)35/h2-5,8,12-14,31H,6-7H2,1H3,(H2,22,26)(H2,33,34,35)(H2,25,27,28,32)/t12-,13+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | UREWNNCFPTXEDO-BFHYXJOUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1c(N)nc2c1cc(NC3=Nc4n(cnc4C(=O)N3)[C@H]5C[C@H](O)[C@@H](CO[P](O)(O)=O)O5)c6ncccc26 |
| SMILES | CACTVS | 3.385 | Cn1c(N)nc2c1cc(NC3=Nc4n(cnc4C(=O)N3)[CH]5C[CH](O)[CH](CO[P](O)(O)=O)O5)c6ncccc26 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cn1c2cc(c3c(c2nc1N)cccn3)NC4=Nc5c(ncn5[C@H]6C[C@@H]([C@H](O6)COP(=O)(O)O)O)C(=O)N4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cn1c2cc(c3c(c2nc1N)cccn3)NC4=Nc5c(ncn5C6CC(C(O6)COP(=O)(O)O)O)C(=O)N4 |
