TIGEMONAM

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 82H1LDS5D0

Structure

InChI Key VAMSVIZLXJOLHZ-QWFSEIHXSA-N
Smiles CC1(C)[C@H](NC(=O)C(=NOCC(O)=O)/c2csc(N)n2)C(=O)N1O[S](O)(=O)=O
InChI
InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/b16-7-/t8-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15N5O9S2
Molecular Weight 437.03
AlogP -0.96
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 215.03
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 102507-71-1
NORMAN SUSDAT
FDA SRS 82H1LDS5D0
CONTENTS