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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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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

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 Formula	C₂₅H₂₇N₆O₁₀-₃
Molecular Weight	571.5 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	3
Exact Mass	571.17886608 g/mol
Monoisotopic Mass	571.17886608 g/mol
Topological Polar Surface Area	223 Å²
Heavy Atom Count	41
Formal Charge	-3
Complexity	770
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3