Details of the Drug

General Information of Drug (ID: DM1GJX8)

Drug Name

Xanthosine-5'-monophosphate disodium salt

Synonyms

EINECS 247-324-0; sodium 5'-o-(hydroxyphosphinato)xanthosine; AC1Q1VBC; CHEMBL1627079; xanthosine-5'-monophosphate disodium salt; A818576; sodium [(2R,3S,4R,5R)-5-[2,6-bis(oxidanylidene)-3H-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate; sodium [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methyl hydrogen phosphate

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):
0

Molecular Weight

386.19

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

5

Hydrogen Bond Acceptor Count

10

Chemical Identifiers

Formula: C10H12N4NaO9P
IUPAC Name: sodium;[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Canonical SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)[O-])O)O)NC(=O)NC2=O.[Na+]
InChI: InChI=1S/C10H13N4O9P.Na/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17;/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18);/q;+1/p-1/t3-,5-,6-,9-;/m1./s1
InChIKey: FVWNNNBCIYRTSW-GWTDSMLYSA-M

Cross-matching ID

PubChem CID: 23677998
CAS Number: 25899-70-1
TTD ID: D0ST0H

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Mycobacterium Orotidine phosphate decarboxylase (MycB pyrF)	TTV7Y40	PYRF_MYCTO	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structural diversity and plasticity associated with nucleotides targeting orotidine monophosphate decarboxylase. J Med Chem. 2008 Feb 14;51(3):432-8.