1-oxidopyrido[3,4-d]pyrimidin-7-ium 7-oxide

C7H5N3O2 — CID 59944257

IUPAC1-oxidopyrido[3,4-d]pyrimidin-7-ium 7-oxide
SMILESO=[n+]1ccc2cncn([O-])c-2c1
InChIInChI=1S/C7H5N3O2/c11-9-2-1-6-3-8-5-10(12)7(6)4-9/h1-5H
InChIKeyGJKGBGWARJNEDP-UHFFFAOYSA-N
MW163.14 g/mol
LogP0.25
Rot. Bonds

About 1-oxidopyrido[3,4-d]pyrimidin-7-ium 7-oxide

1-oxidopyrido[3,4-d]pyrimidin-7-ium 7-oxide (PubChem CID 59944257) has the molecular formula C7H5N3O2 and a molecular weight of 163.14 g/mol. Its IUPAC name is 1-oxidopyrido[3,4-d]pyrimidin-7-ium 7-oxide.

Molecular Properties

Compound Name1-oxidopyrido[3,4-d]pyrimidin-7-ium 7-oxide
PubChem CID59944257
Molecular FormulaC7H5N3O2
Molecular Weight163.14 g/mol
Exact Mass163.04
IUPAC Name1-oxidopyrido[3,4-d]pyrimidin-7-ium 7-oxide
SMILESO=[n+]1ccc2cncn([O-])c-2c1
InChIInChI=1S/C7H5N3O2/c11-9-2-1-6-3-8-5-10(12)7(6)4-9/h1-5H
InChIKeyGJKGBGWARJNEDP-UHFFFAOYSA-N
XLogP0.25
TPSA63.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.14
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxidopyrido[3,4-d]pyrimidin-7-ium 7-oxide?
The IUPAC name of 1-oxidopyrido[3,4-d]pyrimidin-7-ium 7-oxide (CID 59944257) is 1-oxidopyrido[3,4-d]pyrimidin-7-ium 7-oxide.
What is the SMILES notation for 1-oxidopyrido[3,4-d]pyrimidin-7-ium 7-oxide?
The canonical SMILES for 1-oxidopyrido[3,4-d]pyrimidin-7-ium 7-oxide is O=[n+]1ccc2cncn([O-])c-2c1.
What is the InChIKey of 1-oxidopyrido[3,4-d]pyrimidin-7-ium 7-oxide?
The InChIKey is GJKGBGWARJNEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2/c11-9-2-1-6-3-8-5-10(12)7(6)4-9/h1-5H.
What are the key properties of 1-oxidopyrido[3,4-d]pyrimidin-7-ium 7-oxide?
1-oxidopyrido[3,4-d]pyrimidin-7-ium 7-oxide has a molecular weight of 163.14 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxidopyrido[3,4-d]pyrimidin-7-ium 7-oxide is sourced from PubChem (CID 59944257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).