tetrasodium;dioxido-oxo-(1-phosphonato-2-pyrazolo[3,4-b]quinolin-1-ylethyl)-λ5-phosphane

C12H9N3Na4O6P2 — CID 132605410

IUPACtetrasodium;dioxido-oxo-(1-phosphonato-2-pyrazolo[3,4-b]quinolin-1-ylethyl)-λ5-phosphane
SMILESO=P([O-])([O-])C(Cn1ncc2cc3ccccc3nc21)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H13N3O6P2.4Na/c16-22(17,18)11(23(19,20)21)7-15-12-9(6-13-15)5-8-3-1-2-4-10(8)14-12;;;;/h1-6,11H,7H2,(H2,16,17,18)(H2,19,20,21);;;;/q;4*+1/p-4
InChIKeyMGWSXGDFLFOZBU-UHFFFAOYSA-J
MW445.13 g/mol
LogP-13.25
Rot. Bonds4

About tetrasodium;dioxido-oxo-(1-phosphonato-2-pyrazolo[3,4-b]quinolin-1-ylethyl)-λ5-phosphane

tetrasodium;dioxido-oxo-(1-phosphonato-2-pyrazolo[3,4-b]quinolin-1-ylethyl)-λ5-phosphane (PubChem CID 132605410) has the molecular formula C12H9N3Na4O6P2 and a molecular weight of 445.13 g/mol. Its IUPAC name is tetrasodium;dioxido-oxo-(1-phosphonato-2-pyrazolo[3,4-b]quinolin-1-ylethyl)-λ5-phosphane.

Molecular Properties

Compound Nametetrasodium;dioxido-oxo-(1-phosphonato-2-pyrazolo[3,4-b]quinolin-1-ylethyl)-λ5-phosphane
PubChem CID132605410
Molecular FormulaC12H9N3Na4O6P2
Molecular Weight445.13 g/mol
Exact Mass444.96
IUPAC Nametetrasodium;dioxido-oxo-(1-phosphonato-2-pyrazolo[3,4-b]quinolin-1-ylethyl)-λ5-phosphane
SMILESO=P([O-])([O-])C(Cn1ncc2cc3ccccc3nc21)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H13N3O6P2.4Na/c16-22(17,18)11(23(19,20)21)7-15-12-9(6-13-15)5-8-3-1-2-4-10(8)14-12;;;;/h1-6,11H,7H2,(H2,16,17,18)(H2,19,20,21);;;;/q;4*+1/p-4
InChIKeyMGWSXGDFLFOZBU-UHFFFAOYSA-J
XLogP-13.25
TPSA157.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.13
LogP ≤ 5-13.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;dioxido-oxo-(1-phosphonato-2-pyrazolo[3,4-b]quinolin-1-ylethyl)-λ5-phosphane?
The IUPAC name of tetrasodium;dioxido-oxo-(1-phosphonato-2-pyrazolo[3,4-b]quinolin-1-ylethyl)-λ5-phosphane (CID 132605410) is tetrasodium;dioxido-oxo-(1-phosphonato-2-pyrazolo[3,4-b]quinolin-1-ylethyl)-λ5-phosphane.
What is the SMILES notation for tetrasodium;dioxido-oxo-(1-phosphonato-2-pyrazolo[3,4-b]quinolin-1-ylethyl)-λ5-phosphane?
The canonical SMILES for tetrasodium;dioxido-oxo-(1-phosphonato-2-pyrazolo[3,4-b]quinolin-1-ylethyl)-λ5-phosphane is O=P([O-])([O-])C(Cn1ncc2cc3ccccc3nc21)P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;dioxido-oxo-(1-phosphonato-2-pyrazolo[3,4-b]quinolin-1-ylethyl)-λ5-phosphane?
The InChIKey is MGWSXGDFLFOZBU-UHFFFAOYSA-J. The full InChI is InChI=1S/C12H13N3O6P2.4Na/c16-22(17,18)11(23(19,20)21)7-15-12-9(6-13-15)5-8-3-1-2-4-10(8)14-12;;;;/h1-6,11H,7H2,(H2,16,17,18)(H2,19,20,21);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;dioxido-oxo-(1-phosphonato-2-pyrazolo[3,4-b]quinolin-1-ylethyl)-λ5-phosphane?
tetrasodium;dioxido-oxo-(1-phosphonato-2-pyrazolo[3,4-b]quinolin-1-ylethyl)-λ5-phosphane has a molecular weight of 445.13 g/mol, XLogP of -13.25, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;dioxido-oxo-(1-phosphonato-2-pyrazolo[3,4-b]quinolin-1-ylethyl)-λ5-phosphane is sourced from PubChem (CID 132605410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).