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

C15H14N6O3 — CID 135454060

IUPAC4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoic acid
SMILESNc1nc2ncc(CCNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C15H14N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,7,17H,5-6H2,(H,23,24)(H3,16,18,20,21,22)
InChIKeyDTDQDDMTACYSOK-UHFFFAOYSA-N
MW326.32 g/mol
LogP0.65
Rot. Bonds5

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

4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoic acid (PubChem CID 135454060) has the molecular formula C15H14N6O3 and a molecular weight of 326.32 g/mol. Its IUPAC name is 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoic acid
PubChem CID135454060
Molecular FormulaC15H14N6O3
Molecular Weight326.32 g/mol
Exact Mass326.11
IUPAC Name4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoic acid
SMILESNc1nc2ncc(CCNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C15H14N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,7,17H,5-6H2,(H,23,24)(H3,16,18,20,21,22)
InChIKeyDTDQDDMTACYSOK-UHFFFAOYSA-N
XLogP0.65
TPSA146.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoic acid?
The IUPAC name of 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoic acid (CID 135454060) is 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoic acid.
What is the SMILES notation for 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoic acid?
The canonical SMILES for 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoic acid is Nc1nc2ncc(CCNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoic acid?
The InChIKey is DTDQDDMTACYSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,7,17H,5-6H2,(H,23,24)(H3,16,18,20,21,22).
What are the key properties of 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoic acid?
4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoic acid has a molecular weight of 326.32 g/mol, XLogP of 0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-4-oxo-3H-pteridin-6-yl)ethylamino]benzoic acid is sourced from PubChem (CID 135454060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).