Synonyms
Status
Molecule Category Free-form
ATC J01DD07
UNII C43C467DPE
EPA CompTox DTXSID5022772

Structure

InChI Key NNULBSISHYWZJU-LLKWHZGFSA-N
Smiles CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
InChI
InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13N5O5S2
Molecular Weight 383.41
AlogP -0.56
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 147.21
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 25.0

Related Entries

Cross References

Resources Reference
ChEBI 553473
ChEMBL CHEMBL528
DrugBank DB01332
DrugCentral 563
FDA SRS C43C467DPE
Human Metabolome Database HMDB0015427
Guide to Pharmacology 10785
KEGG C06890
PharmGKB PA164748758
PubChem 6533629
SureChEMBL SCHEMBL37504
ZINC ZINC000003830477