4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid

C15H14N6O3 — CID 135441780

IUPAC4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid
SMILESCN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14N6O3/c1-21(10-4-2-8(3-5-10)14(23)24)7-9-6-17-12-11(18-9)13(22)20-15(16)19-12/h2-6H,7H2,1H3,(H,23,24)(H3,16,17,19,20,22)
InChIKeyQHNLFEQJGRZKTK-UHFFFAOYSA-N
MW326.32 g/mol
LogP0.63
Rot. Bonds4

About 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid (PubChem CID 135441780) has the molecular formula C15H14N6O3 and a molecular weight of 326.32 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid
PubChem CID135441780
Molecular FormulaC15H14N6O3
Molecular Weight326.32 g/mol
Exact Mass326.11
IUPAC Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid
SMILESCN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14N6O3/c1-21(10-4-2-8(3-5-10)14(23)24)7-9-6-17-12-11(18-9)13(22)20-15(16)19-12/h2-6H,7H2,1H3,(H,23,24)(H3,16,17,19,20,22)
InChIKeyQHNLFEQJGRZKTK-UHFFFAOYSA-N
XLogP0.63
TPSA138.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid?
The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid (CID 135441780) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid?
The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid is CN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid?
The InChIKey is QHNLFEQJGRZKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3/c1-21(10-4-2-8(3-5-10)14(23)24)7-9-6-17-12-11(18-9)13(22)20-15(16)19-12/h2-6H,7H2,1H3,(H,23,24)(H3,16,17,19,20,22).
What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid?
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid has a molecular weight of 326.32 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 135441780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).