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Chemistry

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Also known as: Unii-3z4loi7npg, A19826, (2,5-difluorophenyl)methanamine;benzenemethanamine, 2,5-difluoro-
Molecular Formula
C25H27N6O10-3
Molecular Weight
571.5  g/mol
InChI Key
XCRAFTGAMMSJLO-UHFFFAOYSA-K

Migrenin
1 2D Structure

Migrenin

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1,5-dimethyl-2-phenylpyrazol-3-one;2-hydroxypropane-1,2,3-tricarboxylate;1,3,7-trimethylpurine-2,6-dione
2.1.2 InChI
InChI=1S/C11H12N2O.C8H10N4O2.C6H8O7/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-8H,1-2H3;4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
2.1.3 InChI Key
XCRAFTGAMMSJLO-UHFFFAOYSA-K
2.1.4 Canonical SMILES
CC1=CC(=O)N(N1C)C2=CC=CC=C2.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Unii-3z4loi7npg

2. A19826

3. (2,5-difluorophenyl)methanamine;benzenemethanamine, 2,5-difluoro-

2.3 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 571.5 g/mol
Molecular Formula C25H27N6O10-3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count12
Rotatable Bond Count3
Exact Mass571.17886608 g/mol
Monoisotopic Mass571.17886608 g/mol
Topological Polar Surface Area223 Ų
Heavy Atom Count41
Formal Charge-3
Complexity770
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

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