TMC-649128

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Synonyms
Status
Molecule Category Free-form
UNII 9GE48QZN6X

Structure

InChI Key XJBILYMRFVHPJB-XJQUKVTJSA-N
Smiles CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@@H](C)[C@@H]1OC(=O)C(C)C
InChI
InChI=1S/C18H26N6O6/c1-9(2)15(25)28-8-18(22-23-20)13(29-16(26)10(3)4)11(5)14(30-18)24-7-6-12(19)21-17(24)27/h6-7,9-11,13-14H,8H2,1-5H3,(H2,19,21,27)/t11-,13-,14+,18+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H26N6O6
Molecular Weight 422.44
AlogP 1.76
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 171.5
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 30.0

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL4297499
DrugBank DB15152
FDA SRS 9GE48QZN6X
PubChem 24769037
SureChEMBL SCHEMBL3408633
CONTENTS