Details of the Drug

General Information of Drug (ID: DMU3JBL)

• Drug Name: Methylthioribose phosphate
• Synonyms: D-ribofuranoside; S5-methyl-5-thio-D-ribose-1-phosphate; 5-methylthio-5-deoxy-D-ribose-1-phosphate; 5-Methylthioribose 1-phosphate; 5-Methylthioribose 1-phosphate; 5-Methylthio-5-deoxy-D-ribose 1-phosphate
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 260.2
  Logarithm of the Partition Coefficient (xlogp); -2.3
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C6H13O7PS
  IUPAC Name: [(3R,4S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate
  Canonical SMILES: CSCC1C(C(C(O1)OP(=O)(O)O)O)O
  InChI: JTFITTQBRJDSTL-WATOWXBHSA-N
  InChIKey: 1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3?,4-,5-,6?/m1/s1
• Cross-matching ID:
  PubChem CID: 53477720
  CAS Number: 72843-83-5
  INTEDE ID: DR2765

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Methylthioribose kinase (mtnK) Main DME	DES378D	MTNK_KLEPN	Substrate	[1]

References

• [1] Selective killing of Klebsiella pneumoniae by 5-trifluoromethylthioribose. Chemotherapeutic exploitation of the enzyme 5-methylthioribose kinase. J Biol Chem. 1990 Jan 15;265(2):831-7.