1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid

C8H14N3O5P — CID 90410031

IUPAC1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid
SMILESCCC(OCP(=O)(O)O)n1ccc(N)nc1=O
InChIInChI=1S/C8H14N3O5P/c1-2-7(16-5-17(13,14)15)11-4-3-6(9)10-8(11)12/h3-4,7H,2,5H2,1H3,(H2,9,10,12)(H2,13,14,15)
InChIKeyJQPPORIFJDMNTQ-UHFFFAOYSA-N
MW263.19 g/mol
LogP-0.11
Rot. Bonds5

About 1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid

1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid (PubChem CID 90410031) has the molecular formula C8H14N3O5P and a molecular weight of 263.19 g/mol. Its IUPAC name is 1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid.

Molecular Properties

Compound Name1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid
PubChem CID90410031
Molecular FormulaC8H14N3O5P
Molecular Weight263.19 g/mol
Exact Mass263.07
IUPAC Name1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid
SMILESCCC(OCP(=O)(O)O)n1ccc(N)nc1=O
InChIInChI=1S/C8H14N3O5P/c1-2-7(16-5-17(13,14)15)11-4-3-6(9)10-8(11)12/h3-4,7H,2,5H2,1H3,(H2,9,10,12)(H2,13,14,15)
InChIKeyJQPPORIFJDMNTQ-UHFFFAOYSA-N
XLogP-0.11
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid?
The IUPAC name of 1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid (CID 90410031) is 1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid.
What is the SMILES notation for 1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid?
The canonical SMILES for 1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid is CCC(OCP(=O)(O)O)n1ccc(N)nc1=O.
What is the InChIKey of 1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid?
The InChIKey is JQPPORIFJDMNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N3O5P/c1-2-7(16-5-17(13,14)15)11-4-3-6(9)10-8(11)12/h3-4,7H,2,5H2,1H3,(H2,9,10,12)(H2,13,14,15).
What are the key properties of 1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid?
1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid has a molecular weight of 263.19 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid is sourced from PubChem (CID 90410031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).