3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid

C12H15N4O10P — CID 174806147

About 3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid

3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid (PubChem CID 174806147) has the molecular formula C12H15N4O10P and a molecular weight of 406.24 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: 3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
• PubChem CID: 174806147
• Molecular Formula: C12H15N4O10P
• Molecular Weight: 406.24 g/mol
• Exact Mass: 406.05
• IUPAC Name: 3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid
• SMILES: C[C@@H]1O[C@@H]1P(=O)(O)O.O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1CO
• InChI: InChI=1S/C9H8N4O6.C3H7O4P/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18;1-2-3(7-2)8(4,5)6/h1-3,14H,4-5H2;2-3H,1H3,(H2,4,5,6)/b10-3+;/t;2-,3+/m.0/s1
• InChIKey: ILAXYCMUKHWXNF-JUANQJFYSA-N
• XLogP: -0.36
• TPSA: 199.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.24
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid?

The IUPAC name of 3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid (CID 174806147) is 3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid.

What is the SMILES notation for 3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid?

The canonical SMILES for 3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid is C[C@@H]1O[C@@H]1P(=O)(O)O.O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1CO.

What is the InChIKey of 3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid?

The InChIKey is ILAXYCMUKHWXNF-JUANQJFYSA-N. The full InChI is InChI=1S/C9H8N4O6.C3H7O4P/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18;1-2-3(7-2)8(4,5)6/h1-3,14H,4-5H2;2-3H,1H3,(H2,4,5,6)/b10-3+;/t;2-,3+/m.0/s1.

What are the key properties of 3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid?

3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid has a molecular weight of 406.24 g/mol, XLogP of -0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hydroxymethyl)-1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione;[(2R,3S)-3-methyloxiran-2-yl]phosphonic acid is sourced from PubChem (CID 174806147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).