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

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Related Compounds

Folic Acid
CID 135398658
Folate
CID 135405876
Methopterin
CID 135434845
2-((4-((2-Amino-4-Oxo-1H-Pteridin-6-Yl)Methylamino)Benzoyl)Amino)Pentanedioic Acid
CID 135444779
CID 6037
CID 6037
Leteprinim
CID 135409548
4-[(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxaline-2-carbonyl)-amino]-benzoic acid
CID 10405813
N10-(Trifluoroacetyl)pteroic acid
CID 135405262
Pteroyltriglutamic acid
CID 135529112
Folic acid tetraglutamate
CID 135483919
Bisanilinopyrimidine, 4a
CID 70702132
4-(Pyridine-2-amido)benzoic acid
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).