2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid

C15H21N4O8P — CID 167067945

About 2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid

2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid (PubChem CID 167067945) has the molecular formula C15H21N4O8P and a molecular weight of 416.33 g/mol. Its IUPAC name is 2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid
• PubChem CID: 167067945
• Molecular Formula: C15H21N4O8P
• Molecular Weight: 416.33 g/mol
• Exact Mass: 416.11
• IUPAC Name: 2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid
• SMILES: CNC(=O)c1cn2c(c(O)c1=O)C(=O)N(CCP(=O)(O)O)C1(CCOC1)N2C
• InChI: InChI=1S/C15H21N4O8P/c1-16-13(22)9-7-19-10(12(21)11(9)20)14(23)18(4-6-28(24,25)26)15(17(19)2)3-5-27-8-15/h7,21H,3-6,8H2,1-2H3,(H,16,22)(H2,24,25,26)
• InChIKey: BVLFRZODFFSCIK-UHFFFAOYSA-N
• XLogP: -1.77
• TPSA: 161.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.33
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid?

The IUPAC name of 2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid (CID 167067945) is 2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid.

What is the SMILES notation for 2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid?

The canonical SMILES for 2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid is CNC(=O)c1cn2c(c(O)c1=O)C(=O)N(CCP(=O)(O)O)C1(CCOC1)N2C.

What is the InChIKey of 2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid?

The InChIKey is BVLFRZODFFSCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N4O8P/c1-16-13(22)9-7-19-10(12(21)11(9)20)14(23)18(4-6-28(24,25)26)15(17(19)2)3-5-27-8-15/h7,21H,3-6,8H2,1-2H3,(H,16,22)(H2,24,25,26).

What are the key properties of 2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid?

2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid has a molecular weight of 416.33 g/mol, XLogP of -1.77, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5'-hydroxy-1'-methyl-7'-(methylcarbamoyl)-4',6'-dioxospiro[oxolane-3,2'-pyrido[2,1-f][1,2,4]triazine]-3'-yl]ethylphosphonic acid is sourced from PubChem (CID 167067945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).