[1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid

C₈H₁₅N₄O₆P — CID 66882714

About [1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid

[1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid (PubChem CID 66882714) has the molecular formula C₈H₁₅N₄O₆P and a molecular weight of 294.20 g/mol. Its IUPAC name is [1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid.

Molecular Properties

• Compound Name: [1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid
• PubChem CID: 66882714
• Molecular Formula: C₈H₁₅N₄O₆P
• Molecular Weight: 294.20 g/mol
• Exact Mass: 294.07
• IUPAC Name: [1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid
• SMILES: Nc1ncc(OCC(CO)OCP(=O)(O)O)c(N)n1
• InChI: InChI=1S/C8H15N4O6P/c9-7-6(1-11-8(10)12-7)17-3-5(2-13)18-4-19(14,15)16/h1,5,13H,2-4H2,(H2,14,15,16)(H4,9,10,11,12)
• InChIKey: YLIONMCRVJJNEO-UHFFFAOYSA-N
• XLogP: -1.47
• TPSA: 174.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	294.20
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	5
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 [1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid?

The IUPAC name of [1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid (CID 66882714) is [1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid.

What is the SMILES notation for [1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid?

The canonical SMILES for [1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid is Nc1ncc(OCC(CO)OCP(=O)(O)O)c(N)n1.

What is the InChIKey of [1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid?

The InChIKey is YLIONMCRVJJNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N4O6P/c9-7-6(1-11-8(10)12-7)17-3-5(2-13)18-4-19(14,15)16/h1,5,13H,2-4H2,(H2,14,15,16)(H4,9,10,11,12).

What are the key properties of [1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid?

[1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid has a molecular weight of 294.20 g/mol, XLogP of -1.47, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 66882714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66882714 — identifiers, structure, computed properties (public domain)

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