2-(2,6-diamino-5-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid

C8H15N4O5P — CID 3011374

IUPAC2-(2,6-diamino-5-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid
SMILESCc1c(N)nc(N)nc1OCCOCP(=O)(O)O
InChIInChI=1S/C8H15N4O5P/c1-5-6(9)11-8(10)12-7(5)17-3-2-16-4-18(13,14)15/h2-4H2,1H3,(H2,13,14,15)(H4,9,10,11,12)
InChIKeyJSPYZDUIKDWUQG-UHFFFAOYSA-N
MW278.20 g/mol
LogP-0.52
Rot. Bonds6

About 2-(2,6-diamino-5-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid

2-(2,6-diamino-5-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid (PubChem CID 3011374) has the molecular formula C8H15N4O5P and a molecular weight of 278.20 g/mol. Its IUPAC name is 2-(2,6-diamino-5-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-(2,6-diamino-5-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid
PubChem CID3011374
Molecular FormulaC8H15N4O5P
Molecular Weight278.20 g/mol
Exact Mass278.08
IUPAC Name2-(2,6-diamino-5-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid
SMILESCc1c(N)nc(N)nc1OCCOCP(=O)(O)O
InChIInChI=1S/C8H15N4O5P/c1-5-6(9)11-8(10)12-7(5)17-3-2-16-4-18(13,14)15/h2-4H2,1H3,(H2,13,14,15)(H4,9,10,11,12)
InChIKeyJSPYZDUIKDWUQG-UHFFFAOYSA-N
XLogP-0.52
TPSA153.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diamino-5-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid?
The IUPAC name of 2-(2,6-diamino-5-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid (CID 3011374) is 2-(2,6-diamino-5-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid.
What is the SMILES notation for 2-(2,6-diamino-5-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid?
The canonical SMILES for 2-(2,6-diamino-5-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid is Cc1c(N)nc(N)nc1OCCOCP(=O)(O)O.
What is the InChIKey of 2-(2,6-diamino-5-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid?
The InChIKey is JSPYZDUIKDWUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N4O5P/c1-5-6(9)11-8(10)12-7(5)17-3-2-16-4-18(13,14)15/h2-4H2,1H3,(H2,13,14,15)(H4,9,10,11,12).
What are the key properties of 2-(2,6-diamino-5-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid?
2-(2,6-diamino-5-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid has a molecular weight of 278.20 g/mol, XLogP of -0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diamino-5-methylpyrimidin-4-yl)oxyethoxymethylphosphonic acid is sourced from PubChem (CID 3011374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).