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

C14H12N6O3 — CID 135398749

IUPAC4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
InChIKeyJOAQINSXLLMRCV-UHFFFAOYSA-N
MW312.29 g/mol
LogP0.61
Rot. Bonds4

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

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid (PubChem CID 135398749) has the molecular formula C14H12N6O3 and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid
PubChem CID135398749
Molecular FormulaC14H12N6O3
Molecular Weight312.29 g/mol
Exact Mass312.10
IUPAC Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
InChIKeyJOAQINSXLLMRCV-UHFFFAOYSA-N
XLogP0.61
TPSA146.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 135398658
CID 135398658
CID 135405876
CID 135405876
CID 135444779
CID 135444779
CID 135434845
CID 135434845
CID 6037
CID 6037
CID 135409548
CID 135409548
CID 10405813
CID 10405813
CID 135405262
CID 135405262
CID 135529112
CID 135529112
CID 135483919
CID 135483919
CID 70702132
CID 70702132
CID 16770258
CID 16770258

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid (CID 135398749) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid is Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid?
The InChIKey is JOAQINSXLLMRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21).
What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid?
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoic acid has a molecular weight of 312.29 g/mol, XLogP of 0.61, 4 rotatable bonds, 4 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)methylamino]benzoic acid is sourced from PubChem (CID 135398749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).