4-[(2-amino-4-oxo-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid

C14H14N6O3 — CID 135566387

IUPAC4-[(2-amino-4-oxo-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid
SMILESNc1nc2c(c(=O)[nH]1)=NC(CNc1ccc(C(=O)O)cc1)CN=2
InChIInChI=1S/C14H14N6O3/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/h1-4,9,16H,5-6H2,(H,22,23)(H3,15,17,19,20,21)
InChIKeySRZJPTHWPRFKHM-UHFFFAOYSA-N
MW314.31 g/mol
LogP-1.22
Rot. Bonds4

About 4-[(2-amino-4-oxo-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid

4-[(2-amino-4-oxo-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid (PubChem CID 135566387) has the molecular formula C14H14N6O3 and a molecular weight of 314.31 g/mol. Its IUPAC name is 4-[(2-amino-4-oxo-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-amino-4-oxo-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid
PubChem CID135566387
Molecular FormulaC14H14N6O3
Molecular Weight314.31 g/mol
Exact Mass314.11
IUPAC Name4-[(2-amino-4-oxo-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid
SMILESNc1nc2c(c(=O)[nH]1)=NC(CNc1ccc(C(=O)O)cc1)CN=2
InChIInChI=1S/C14H14N6O3/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/h1-4,9,16H,5-6H2,(H,22,23)(H3,15,17,19,20,21)
InChIKeySRZJPTHWPRFKHM-UHFFFAOYSA-N
XLogP-1.22
TPSA145.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 5-1.22
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-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(2-amino-4-oxo-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid (CID 135566387) is 4-[(2-amino-4-oxo-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(2-amino-4-oxo-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(2-amino-4-oxo-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid is Nc1nc2c(c(=O)[nH]1)=NC(CNc1ccc(C(=O)O)cc1)CN=2.
What is the InChIKey of 4-[(2-amino-4-oxo-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid?
The InChIKey is SRZJPTHWPRFKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3/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/h1-4,9,16H,5-6H2,(H,22,23)(H3,15,17,19,20,21).
What are the key properties of 4-[(2-amino-4-oxo-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid?
4-[(2-amino-4-oxo-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid has a molecular weight of 314.31 g/mol, XLogP of -1.22, 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-6,7-dihydro-3H-pteridin-6-yl)methylamino]benzoic acid is sourced from PubChem (CID 135566387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).