5,10-METHENYLTETRAHYDROFOLATE

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

Structure

InChI Key IXOKAOVBTZVTBV-NEJHNUGDSA-O
Smiles N[C]1=[N+]=[C]2N=C[C@@H]3CN(CN3C2C(=O)N1)c4ccc(cc4)C(=O)N[C@@H](CCC([O-])=O)C(O)=O
InChI
InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,7,12-13,15H,5-6,8-9H2,(H5,21,23,25,28,29,30,31,32,33)/p+1/t12-,13+,15?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N7O6
Molecular Weight 456.16
AlogP -3.02
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 196.76
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 7444-29-3
NORMAN SUSDAT
CONTENTS