4-[[(2-Amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoic Acid Methyl Ester - CAS 34794-87-1
Catalog: |
BB074796 |
Product Name: |
4-[[(2-Amino-1,4-dihydro-4-oxo-6-pteridinyl)methyl]amino]benzoic Acid Methyl Ester |
CAS: |
34794-87-1 |
Synonyms: |
Methyl 4-(((2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl)amino)benzoate |
IUPAC Name: | methyl 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate |
Molecular Weight: | 326.31 |
Molecular Formula: | C15H14N6O3 |
Canonical SMILES: | COC(=O)C1=CC=C(C=C1)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N |
InChI: | InChI=1S/C15H14N6O3/c1-24-14(23)8-2-4-9(5-3-8)17-6-10-7-18-12-11(19-10)13(22)21-15(16)20-12/h2-5,7,17H,6H2,1H3,(H3,16,18,20,21,22) |
InChI Key: | YAFRAOCZBREAAZ-UHFFFAOYSA-N |
Solubility: | DMF, DMSO |
Appearance: | Yellow Solid |
Complexity: | 517 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 326.11273833 |
Formal Charge: | 0 |
Heavy Atom Count: | 24 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 326.11273833 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 132Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0 |
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