Details of the Drug

General Information of Drug (ID: DMXV27U)

Drug Name
2'-deoxyuridine 5'-alpha,beta-imido-diphosphate
Synonyms
2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-DIPHOSPHATE; DUN; AC1L9MQ3; 2,4(1H,3H)-PYRIMIDINEDIONE, 1-[2-DEOXY-5-O-[HYDROXY(PHOSPHONOAMINO)PHOSPHINYL]-BETA-D-ERYTHRO-PENTOFURANOSYL]-; DB03641; [(2'-Deoxy-5'-uridylyl)amino]phosphonic acid; 2'-deoxy-5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]uridine; 1-[2-DEOXY-5-O-[HYDROXY(PHOSPHONOAMINO)PHOSPHINYL]-BETA-D-ERYTHRO-PENTOFURANOSYL]-; [[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 387.18
Logarithm of the Partition Coefficient (xlogp) -4.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C9H15N3O10P2
IUPAC Name
[[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]phosphonic acid
Canonical SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(NP(=O)(O)O)O)O
InChI
InChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/t5-,6+,8+/m0/s1
InChIKey
COFNIXBQVWFHTR-SHYZEUOFSA-N
Cross-matching ID
PubChem CID
449098
CAS Number
178809-71-7
DrugBank ID
DB03641
TTD ID
D03EQN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Deoxyuridine triphosphate nucleotidohydrolase (Bact dut) TTY8KJS DUT_ECOLI Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.