azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate

C14H15N7O3 — CID 141323082

IUPACazanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
SMILESNc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1.[NH4+]
InChIInChI=1S/C14H12N6O3.H3N/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);1H3
InChIKeyJVWDOIZLCUXEBQ-UHFFFAOYSA-N
MW329.32 g/mol
LogP-0.35
Rot. Bonds4

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

azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate (PubChem CID 141323082) has the molecular formula C14H15N7O3 and a molecular weight of 329.32 g/mol. Its IUPAC name is azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate.

Molecular Properties

Compound Nameazanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
PubChem CID141323082
Molecular FormulaC14H15N7O3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Nameazanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
SMILESNc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1.[NH4+]
InChIInChI=1S/C14H12N6O3.H3N/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);1H3
InChIKeyJVWDOIZLCUXEBQ-UHFFFAOYSA-N
XLogP-0.35
TPSA186.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate 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

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 135510645
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid
CID 136660568
N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 166074874
methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate
CID 140645294
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate;platinum(2+)
CID 172831641
potassium (4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 135804810
4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide
CID 137013245
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(5-oxohexan-2-yl)benzamide;ethane
CID 144831525
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[(2R)-6-methyl-5-oxoheptan-2-yl]benzamide
CID 163838077
copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 175191923
magnesium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)
CID 137010295
calcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)
CID 173064998

Frequently Asked Questions

What is the IUPAC name of azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate?
The IUPAC name of azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate (CID 141323082) is azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate.
What is the SMILES notation for azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate?
The canonical SMILES for azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate is Nc1nc2ncc(CNc3ccc(C(=O)[O-])cc3)nc2c(=O)[nH]1.[NH4+].
What is the InChIKey of azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate?
The InChIKey is JVWDOIZLCUXEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3.H3N/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);1H3.
What are the key properties of azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate?
azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate has a molecular weight of 329.32 g/mol, XLogP of -0.35, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate is sourced from PubChem (CID 141323082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).