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

C14H11N6O3- — CID 135510645

IUPAC4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
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)/p-1
InChIKeyJOAQINSXLLMRCV-UHFFFAOYSA-M
MW311.28 g/mol
LogP-0.73
Rot. Bonds4

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

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate (PubChem CID 135510645) has the molecular formula C14H11N6O3- and a molecular weight of 311.28 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
PubChem CID135510645
Molecular FormulaC14H11N6O3-
Molecular Weight311.28 g/mol
Exact Mass311.09
IUPAC Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
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)/p-1
InChIKeyJOAQINSXLLMRCV-UHFFFAOYSA-M
XLogP-0.73
TPSA149.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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

azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 141323082
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
magnesium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)
CID 137010295
copper;sodium;tris((4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate)
CID 175191923
calcium bis(4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-2-methyl-5-oxopentanoate)
CID 173064998
calcium;(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate;acetate
CID 141230739
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid
CID 174274363

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate?
The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate (CID 135510645) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate.
What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate?
The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate 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]benzoate?
The InChIKey is JOAQINSXLLMRCV-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate?
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate has a molecular weight of 311.28 g/mol, XLogP of -0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate is sourced from PubChem (CID 135510645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).