4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid

C9H11N3O4 — CID 136959166

IUPAC4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1Nc1cc(=O)[nH]cn1
InChIInChI=1S/C9H11N3O4/c13-8-1-7(10-4-11-8)12-6-3-16-2-5(6)9(14)15/h1,4-6H,2-3H2,(H,14,15)(H2,10,11,12,13)
InChIKeyMCFJIFHPUCFLRD-UHFFFAOYSA-N
MW225.20 g/mol
LogP-0.72
Rot. Bonds3

About 4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid

4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid (PubChem CID 136959166) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is 4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
PubChem CID136959166
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1Nc1cc(=O)[nH]cn1
InChIInChI=1S/C9H11N3O4/c13-8-1-7(10-4-11-8)12-6-3-16-2-5(6)9(14)15/h1,4-6H,2-3H2,(H,14,15)(H2,10,11,12,13)
InChIKeyMCFJIFHPUCFLRD-UHFFFAOYSA-N
XLogP-0.72
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid (CID 136959166) is 4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid is O=C(O)C1COCC1Nc1cc(=O)[nH]cn1.
What is the InChIKey of 4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid?
The InChIKey is MCFJIFHPUCFLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c13-8-1-7(10-4-11-8)12-6-3-16-2-5(6)9(14)15/h1,4-6H,2-3H2,(H,14,15)(H2,10,11,12,13).
What are the key properties of 4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid?
4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid has a molecular weight of 225.20 g/mol, XLogP of -0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-oxo-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 136959166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).