Details of the Drug

General Information of Drug (ID: DM2XT7S)

• Drug Name: D-Eritadenine
• Synonyms: AC1O59J4; ZINC3872190; (2S,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acid; (2S,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxy-butanoic acid; 9H-Purine-9-propanoic acid, 6-amino-alpha-hydroxy-, (alphaR)-
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 253.22
  Topological Polar Surface Area (xlogp); -1.8
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C9H11N5O4
  IUPAC Name: (2R,3R)-4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoic acid
  Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)C[C@H]([C@H](C(=O)O)O)O)N
  InChI: InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1
  InChIKey: LIEMBEWXEZJEEZ-INEUFUBQSA-N
• Cross-matching ID:
  PubChem CID: 159961
  CAS Number: 23918-98-1
  DrugBank ID: DB03769
  TTD ID: D0G3CQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosylhomocysteinase (AHCY)	TTE2KUJ	SAHH_HUMAN	Inhibitor	[1]

References

• [1] How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
• [2] Synthesis of 2-modified aristeromycins and their analogs as potent inhibitors against Plasmodium falciparum S-adenosyl-L-homocysteine hydrolase. Bioorg Med Chem. 2008 Apr 1;16(7):3809-15.
• [3] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
• [4] Molecular approaches for the treatment of hemorrhagic fever virus infections. Antiviral Res. 1993 Sep;22(1):45-75.
• [5] Design, synthesis, and molecular modeling studies of 5'-deoxy-5'-ureidoadenosine: 5'-ureido group as multiple hydrogen bonding donor in the active ... Bioorg Med Chem Lett. 2007 Aug 15;17(16):4456-9.
• [6] Synthesis of 5'-functionalized nucleosides: S-Adenosylhomocysteine analogues with the carbon-5' and sulfur atoms replaced by a vinyl or halovinyl u... Bioorg Med Chem. 2008 May 15;16(10):5424-33.
• [7] Synthesis of 4'-modified noraristeromycins to clarify the effect of the 4'-hydroxyl groups for inhibitory activity against S-adenosyl-L-homocystein... Bioorg Med Chem Lett. 2008 Apr 15;18(8):2615-8.
• [8] Synthesis of 5'-substituted fluoro-neplanocin A analogues: importance of a hydrogen bonding donor at 5'-position for the inhibitory activity of S-a... Bioorg Med Chem Lett. 2004 Nov 15;14(22):5641-4.