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

C14H11FN6O3 — CID 136504206

IUPAC4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-2-fluorobenzoic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)O)c(F)c3)nc2c(=O)[nH]1
InChIInChI=1S/C14H11FN6O3/c15-9-3-6(1-2-8(9)13(23)24)17-4-7-5-18-11-10(19-7)12(22)21-14(16)20-11/h1-3,5,17H,4H2,(H,23,24)(H3,16,18,20,21,22)
InChIKeyBTUNBGLEBVLARO-UHFFFAOYSA-N
MW330.28 g/mol
LogP0.74
Rot. Bonds4

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

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-2-fluorobenzoic acid (PubChem CID 136504206) has the molecular formula C14H11FN6O3 and a molecular weight of 330.28 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-2-fluorobenzoic acid
PubChem CID136504206
Molecular FormulaC14H11FN6O3
Molecular Weight330.28 g/mol
Exact Mass330.09
IUPAC Name4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-2-fluorobenzoic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)O)c(F)c3)nc2c(=O)[nH]1
InChIInChI=1S/C14H11FN6O3/c15-9-3-6(1-2-8(9)13(23)24)17-4-7-5-18-11-10(19-7)12(22)21-14(16)20-11/h1-3,5,17H,4H2,(H,23,24)(H3,16,18,20,21,22)
InChIKeyBTUNBGLEBVLARO-UHFFFAOYSA-N
XLogP0.74
TPSA146.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-2-fluorobenzoic acid?
The IUPAC name of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-2-fluorobenzoic acid (CID 136504206) is 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-2-fluorobenzoic acid is Nc1nc2ncc(CNc3ccc(C(=O)O)c(F)c3)nc2c(=O)[nH]1.
What is the InChIKey of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-2-fluorobenzoic acid?
The InChIKey is BTUNBGLEBVLARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN6O3/c15-9-3-6(1-2-8(9)13(23)24)17-4-7-5-18-11-10(19-7)12(22)21-14(16)20-11/h1-3,5,17H,4H2,(H,23,24)(H3,16,18,20,21,22).
What are the key properties of 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-2-fluorobenzoic acid?
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-2-fluorobenzoic acid has a molecular weight of 330.28 g/mol, XLogP of 0.74, 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]-2-fluorobenzoic acid is sourced from PubChem (CID 136504206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).