2-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid

C7H14N5O5P — CID 135484993

IUPAC2-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid
SMILESNc1nc(NCCOCP(=O)(O)O)c(N)c(=O)[nH]1
InChIInChI=1S/C7H14N5O5P/c8-4-5(11-7(9)12-6(4)13)10-1-2-17-3-18(14,15)16/h1-3,8H2,(H2,14,15,16)(H4,9,10,11,12,13)
InChIKeyOQZJUTCBVYTWKE-UHFFFAOYSA-N
MW279.19 g/mol
LogP-1.50
Rot. Bonds6

About 2-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid

2-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid (PubChem CID 135484993) has the molecular formula C7H14N5O5P and a molecular weight of 279.19 g/mol. Its IUPAC name is 2-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid
PubChem CID135484993
Molecular FormulaC7H14N5O5P
Molecular Weight279.19 g/mol
Exact Mass279.07
IUPAC Name2-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid
SMILESNc1nc(NCCOCP(=O)(O)O)c(N)c(=O)[nH]1
InChIInChI=1S/C7H14N5O5P/c8-4-5(11-7(9)12-6(4)13)10-1-2-17-3-18(14,15)16/h1-3,8H2,(H2,14,15,16)(H4,9,10,11,12,13)
InChIKeyOQZJUTCBVYTWKE-UHFFFAOYSA-N
XLogP-1.50
TPSA176.58 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.19
LogP ≤ 5-1.50
H-Bond Donors ≤ 56
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-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid?
The IUPAC name of 2-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid (CID 135484993) is 2-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid.
What is the SMILES notation for 2-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid?
The canonical SMILES for 2-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid is Nc1nc(NCCOCP(=O)(O)O)c(N)c(=O)[nH]1.
What is the InChIKey of 2-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid?
The InChIKey is OQZJUTCBVYTWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N5O5P/c8-4-5(11-7(9)12-6(4)13)10-1-2-17-3-18(14,15)16/h1-3,8H2,(H2,14,15,16)(H4,9,10,11,12,13).
What are the key properties of 2-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid?
2-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid has a molecular weight of 279.19 g/mol, XLogP of -1.50, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-diamino-6-oxo-1H-pyrimidin-4-yl)amino]ethoxymethylphosphonic acid is sourced from PubChem (CID 135484993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).