2-amino-4-oxo-3,5,7,8-tetrahydropteridine-6,6-dicarboxylic acid

C8H9N5O5 — CID 136676241

IUPAC2-amino-4-oxo-3,5,7,8-tetrahydropteridine-6,6-dicarboxylic acid
SMILESNc1nc2c(c(=O)[nH]1)NC(C(=O)O)(C(=O)O)CN2
InChIInChI=1S/C8H9N5O5/c9-7-11-3-2(4(14)12-7)13-8(1-10-3,5(15)16)6(17)18/h13H,1H2,(H,15,16)(H,17,18)(H4,9,10,11,12,14)
InChIKeyXTUVBZGRNMWDJH-UHFFFAOYSA-N
MW255.19 g/mol
LogP-1.90
Rot. Bonds2

About 2-amino-4-oxo-3,5,7,8-tetrahydropteridine-6,6-dicarboxylic acid

2-amino-4-oxo-3,5,7,8-tetrahydropteridine-6,6-dicarboxylic acid (PubChem CID 136676241) has the molecular formula C8H9N5O5 and a molecular weight of 255.19 g/mol. Its IUPAC name is 2-amino-4-oxo-3,5,7,8-tetrahydropteridine-6,6-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-oxo-3,5,7,8-tetrahydropteridine-6,6-dicarboxylic acid
PubChem CID136676241
Molecular FormulaC8H9N5O5
Molecular Weight255.19 g/mol
Exact Mass255.06
IUPAC Name2-amino-4-oxo-3,5,7,8-tetrahydropteridine-6,6-dicarboxylic acid
SMILESNc1nc2c(c(=O)[nH]1)NC(C(=O)O)(C(=O)O)CN2
InChIInChI=1S/C8H9N5O5/c9-7-11-3-2(4(14)12-7)13-8(1-10-3,5(15)16)6(17)18/h13H,1H2,(H,15,16)(H,17,18)(H4,9,10,11,12,14)
InChIKeyXTUVBZGRNMWDJH-UHFFFAOYSA-N
XLogP-1.90
TPSA170.43 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.19
LogP ≤ 5-1.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-3,5,7,8-tetrahydropteridine-6,6-dicarboxylic acid?
The IUPAC name of 2-amino-4-oxo-3,5,7,8-tetrahydropteridine-6,6-dicarboxylic acid (CID 136676241) is 2-amino-4-oxo-3,5,7,8-tetrahydropteridine-6,6-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-oxo-3,5,7,8-tetrahydropteridine-6,6-dicarboxylic acid?
The canonical SMILES for 2-amino-4-oxo-3,5,7,8-tetrahydropteridine-6,6-dicarboxylic acid is Nc1nc2c(c(=O)[nH]1)NC(C(=O)O)(C(=O)O)CN2.
What is the InChIKey of 2-amino-4-oxo-3,5,7,8-tetrahydropteridine-6,6-dicarboxylic acid?
The InChIKey is XTUVBZGRNMWDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O5/c9-7-11-3-2(4(14)12-7)13-8(1-10-3,5(15)16)6(17)18/h13H,1H2,(H,15,16)(H,17,18)(H4,9,10,11,12,14).
What are the key properties of 2-amino-4-oxo-3,5,7,8-tetrahydropteridine-6,6-dicarboxylic acid?
2-amino-4-oxo-3,5,7,8-tetrahydropteridine-6,6-dicarboxylic acid has a molecular weight of 255.19 g/mol, XLogP of -1.90, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-3,5,7,8-tetrahydropteridine-6,6-dicarboxylic acid is sourced from PubChem (CID 136676241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).