Details of the Drug

General Information of Drug (ID: DMOHABR)

Drug Name

2'-Deoxyuridine 5'-Alpha,Beta-Imido-Triphosphate

Synonyms

2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE; CHEMBL1232397; DUP; alpha,beta-Imino-dUTP; AC1L9LWH; BDBM50386619; DB01965; 2'-deoxy-5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine; [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic acid

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

467.16

Logarithm of the Partition Coefficient (xlogp)

-5.7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C9H16N3O13P3
IUPAC Name: [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-N-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic acid
Canonical SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O
InChI: InChI=1S/C9H16N3O13P3/c13-5-3-8(12-2-1-7(14)10-9(12)15)24-6(5)4-23-26(16,17)11-27(18,19)25-28(20,21)22/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H2,20,21,22)(H3,11,16,17,18,19)/t5-,6+,8+/m0/s1
InChIKey: XZLLMTSKYYYJLH-SHYZEUOFSA-N

Cross-matching ID

PubChem CID: 448381
DrugBank ID: DB01965
TTD ID: D0Z9TM

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.