2IA
Summary
| Name: | 2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate) |
| Formula: | C10 H13 I N5 O6 P |
| Formal charge: | 0 |
| Formula weight: | 457.118 Da |
| Component type: | DNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 1.7.2 | [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-iodanyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(I)C3O |
| InChI | InChI | 1.03 | InChI=1S/C10H13IN5O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,20)/t4?,5-,7-,10-/m1/s1 |
| InChIKey | InChI | 1.03 | FDMHBBNFOIOUSP-HNEOXWICSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3I |
| SMILES | CACTVS | 3.370 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3I |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)I)N |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)I)N |
