Details of the Drug

General Information of Drug (ID: DM0YQ2I)

Drug Name
Adenylylsulfate
Synonyms
ADENOSINE-5'-PHOSPHOSULFATE; Adenosine 5'-phosphosulfate; Adenosine 5'-sulfatophosphate; Adenosine sulfatophosphate; Adenylyl sulfate; Adenylylsulfate; Phosphosulphate; adenosine 5'-sulphatophosphate; adenosine phosphosulfate; adenylyl-sulfate; adenylyl-sulphate; phosphosulfate; sulfatophosphate; 485-84-7; 5'-Adenylic acid, monoanhydride with sulfuric acid; 5'-Adenylyl sulfate; AMPS; BRN 0067726; CHEBI:17709; [({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 427.29
Logarithm of the Partition Coefficient (xlogp) -3.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C10H14N5O10PS
IUPAC Name
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl sulfo hydrogen phosphate
Canonical SMILES
C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O)O)N
InChI
IRLPACMLTUPBCL-KQYNXXCUSA-N
InChIKey
1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1
Cross-matching ID
PubChem CID
10238
ChEBI ID
CHEBI:17709
CAS Number
485-84-7
DrugBank ID
DB03708
INTEDE ID
DR2068

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Dinucleosidetriphosphatase (FHIT) DEQ63LA FHIT_HUMAN Substrate [1]
Sulfurylase kinase 1 (PAPSS1) DEDG68B PAPS1_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Adenylylsulfate-ammonia adenylyltransferase activity is another inherent property of Fhit proteins. Biosci Rep. 2015 Jun 25;35(4). pii: e00235.
2 Human 3'-phosphoadenosine 5'-phosphosulfate synthetase (isoform 1, brain): kinetic properties of the adenosine triphosphate sulfurylase and adenosine 5'-phosphosulfate kinase domains. Biochemistry. 2004 Apr 13;43(14):4356-65.