MIA
Summary
| Name: | 2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE |
| Formula: | C16 H24 N5 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 461.43 Da |
| Component type: | RNA LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(3-methylbut-2-en-1-yl)-2-(methylsulfanyl)adenosine 5'-(dihydrogen phosphate) |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-[6-(3-methylbut-2-enylamino)-2-methylsulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(=O)(O)OCC1OC(C(C1O)O)n2cnc3c(NC\C=C(\C)C)nc(nc23)SC |
| InChI | InChI | 1.03 | InChI=1S/C16H24N5O7PS/c1-8(2)4-5-17-13-10-14(20-16(19-13)30-3)21(7-18-10)15-12(23)11(22)9(28-15)6-27-29(24,25)26/h4,7,9,11-12,15,22-23H,5-6H2,1-3H3,(H,17,19,20)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1 |
| InChIKey | InChI | 1.03 | XBXAAXAANNIENQ-SDBHATRESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1nc(NCC=C(C)C)c2ncn([C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1 |
| SMILES | CACTVS | 3.385 | CSc1nc(NCC=C(C)C)c2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=CCNc1c2c(nc(n1)SC)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=CCNc1c2c(nc(n1)SC)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)C |
