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

C8H15N4O6P — CID 66882714

IUPAC[1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESNc1ncc(OCC(CO)OCP(=O)(O)O)c(N)n1
InChIInChI=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)
InChIKeyYLIONMCRVJJNEO-UHFFFAOYSA-N
MW294.20 g/mol
LogP-1.47
Rot. Bonds7

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 CID66882714
Molecular FormulaC8H15N4O6P
Molecular Weight294.20 g/mol
Exact Mass294.07
IUPAC Name[1-(2,4-diaminopyrimidin-5-yl)oxy-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESNc1ncc(OCC(CO)OCP(=O)(O)O)c(N)n1
InChIInChI=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)
InChIKeyYLIONMCRVJJNEO-UHFFFAOYSA-N
XLogP-1.47
TPSA174.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 5-1.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).