Structure

InChI Key ZCCUWMICIWSJIX-NQJJCJBVSA-N
Smiles CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nsc(NP(=O)(O)O)n1
InChI
InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/b26-13-/t14-,19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H21N8O8PS4
Molecular Weight 684.7
AlogP -0.11
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 223.24
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 43.0

Cross References

Resources Reference
ChEBI 70718
ChEMBL CHEMBL501122
DrugBank DB06590
DrugCentral 4169
FDA SRS 7P6FQA5D21
Guide to Pharmacology 10899
PubChem 9852981
SureChEMBL SCHEMBL1464037