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

C15H12N6O4 — CID 136660568

IUPAC2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C15H12N6O4/c16-15-20-12-10(13(23)21-15)19-9(6-18-12)5-17-8-3-1-7(2-4-8)11(22)14(24)25/h1-4,6,17H,5H2,(H,24,25)(H3,16,18,20,21,23)
InChIKeyHHXGRIVDHWUGHK-UHFFFAOYSA-N
MW340.30 g/mol
LogP0.17
Rot. Bonds5

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

2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid (PubChem CID 136660568) has the molecular formula C15H12N6O4 and a molecular weight of 340.30 g/mol. Its IUPAC name is 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid
PubChem CID136660568
Molecular FormulaC15H12N6O4
Molecular Weight340.30 g/mol
Exact Mass340.09
IUPAC Name2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid
SMILESNc1nc2ncc(CNc3ccc(C(=O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/C15H12N6O4/c16-15-20-12-10(13(23)21-15)19-9(6-18-12)5-17-8-3-1-7(2-4-8)11(22)14(24)25/h1-4,6,17H,5H2,(H,24,25)(H3,16,18,20,21,23)
InChIKeyHHXGRIVDHWUGHK-UHFFFAOYSA-N
XLogP0.17
TPSA163.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 135510645
azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 141323082
N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 166074874
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]iminopentanedioic acid
CID 174274363
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid
CID 136932722
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484
methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate
CID 140645294
4-[(2-amino-4-oxo-3H-pteridin-7-yl)methylamino]benzamide
CID 137013245
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-chloropentanedioic acid
CID 136623160
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;molybdenum
CID 174873734
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-iodopentanedioic acid
CID 137219746

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid (CID 136660568) is 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid is Nc1nc2ncc(CNc3ccc(C(=O)C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid?
The InChIKey is HHXGRIVDHWUGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O4/c16-15-20-12-10(13(23)21-15)19-9(6-18-12)5-17-8-3-1-7(2-4-8)11(22)14(24)25/h1-4,6,17H,5H2,(H,24,25)(H3,16,18,20,21,23).
What are the key properties of 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid?
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid has a molecular weight of 340.30 g/mol, XLogP of 0.17, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 136660568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).