6NW
Summary
| Name: | 2'-O-methyl-5'-O-thiophosphonoadenosine |
| Formula: | C11 H16 N5 O6 P S |
| Formal charge: | 0 |
| Formula weight: | 377.313 Da |
| Component type: | RNA linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2'-O-methyl-5'-O-thiophosphonoadenosine |
| OpenEye OEToolkits | 2.0.4 | [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | P(S)(=O)(OCC1OC(C(C1O)OC)n2cnc3c(N)ncnc23)O |
| InChI | InChI | 1.03 | InChI=1S/C11H16N5O6PS/c1-20-8-7(17)5(2-21-23(18,19)24)22-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,24)/t5-,7-,8-,11-/m1/s1 |
| InChIKey | InChI | 1.03 | OXNLMRLCWQEYRW-IOSLPCCCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(S)=O)O[C@H]1n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](O)[CH](CO[P](O)(S)=O)O[CH]1n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)(O)S)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | COC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)S)O |
