AS
Summary
Name: | 2-DEOXY-ADENOSINE -5'-THIO-MONOPHOSPHATE |
Formula: | C10 H14 N5 O5 P S |
Formal charge: | 0 |
Formula weight: | 347.287 Da |
Component type: | DNA LINKING |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | 2'-deoxy-5'-O-thiophosphonoadenosine |
OpenEye OEToolkits | 1.5.0 | (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | S=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O |
SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=S)O3 |
SMILES | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=S)O3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=S)(O)O)O)N |
SMILES | OpenEye OEToolkits | 1.5.0 | c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=S)(O)O)O)N |
InChI | InChI | 1.03 | InChI=1S/C10H14N5O5PS/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(20-7)2-19-21(17,18)22/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,22)/t5-,6+,7+/m0/s1 |
InChIKey | InChI | 1.03 | ULJYSQHUKIZEGB-RRKCRQDMSA-N |