1-(2-oxo-[1,3]oxazolo[4,5-d]pyrimidin-3-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione

C11H8N4O4 — CID 167253598

IUPAC1-(2-oxo-[1,3]oxazolo[4,5-d]pyrimidin-3-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione
SMILESO=C1NC(=O)C2(n3c(=O)oc4cncnc43)CC1C2
InChIInChI=1S/C11H8N4O4/c16-8-5-1-11(2-5,9(17)14-8)15-7-6(19-10(15)18)3-12-4-13-7/h3-5H,1-2H2,(H,14,16,17)
InChIKeyIWCKMBXJMIJDMT-UHFFFAOYSA-N
MW260.21 g/mol
LogP-0.85
Rot. Bonds1

About 1-(2-oxo-[1,3]oxazolo[4,5-d]pyrimidin-3-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione

1-(2-oxo-[1,3]oxazolo[4,5-d]pyrimidin-3-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione (PubChem CID 167253598) has the molecular formula C11H8N4O4 and a molecular weight of 260.21 g/mol. Its IUPAC name is 1-(2-oxo-[1,3]oxazolo[4,5-d]pyrimidin-3-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione.

Molecular Properties

Compound Name1-(2-oxo-[1,3]oxazolo[4,5-d]pyrimidin-3-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione
PubChem CID167253598
Molecular FormulaC11H8N4O4
Molecular Weight260.21 g/mol
Exact Mass260.05
IUPAC Name1-(2-oxo-[1,3]oxazolo[4,5-d]pyrimidin-3-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione
SMILESO=C1NC(=O)C2(n3c(=O)oc4cncnc43)CC1C2
InChIInChI=1S/C11H8N4O4/c16-8-5-1-11(2-5,9(17)14-8)15-7-6(19-10(15)18)3-12-4-13-7/h3-5H,1-2H2,(H,14,16,17)
InChIKeyIWCKMBXJMIJDMT-UHFFFAOYSA-N
XLogP-0.85
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-[1,3]oxazolo[4,5-d]pyrimidin-3-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione?
The IUPAC name of 1-(2-oxo-[1,3]oxazolo[4,5-d]pyrimidin-3-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione (CID 167253598) is 1-(2-oxo-[1,3]oxazolo[4,5-d]pyrimidin-3-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione.
What is the SMILES notation for 1-(2-oxo-[1,3]oxazolo[4,5-d]pyrimidin-3-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione?
The canonical SMILES for 1-(2-oxo-[1,3]oxazolo[4,5-d]pyrimidin-3-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione is O=C1NC(=O)C2(n3c(=O)oc4cncnc43)CC1C2.
What is the InChIKey of 1-(2-oxo-[1,3]oxazolo[4,5-d]pyrimidin-3-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione?
The InChIKey is IWCKMBXJMIJDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O4/c16-8-5-1-11(2-5,9(17)14-8)15-7-6(19-10(15)18)3-12-4-13-7/h3-5H,1-2H2,(H,14,16,17).
What are the key properties of 1-(2-oxo-[1,3]oxazolo[4,5-d]pyrimidin-3-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione?
1-(2-oxo-[1,3]oxazolo[4,5-d]pyrimidin-3-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione has a molecular weight of 260.21 g/mol, XLogP of -0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-[1,3]oxazolo[4,5-d]pyrimidin-3-yl)-3-azabicyclo[3.1.1]heptane-2,4-dione is sourced from PubChem (CID 167253598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).