2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethyl-ethoxyphosphinic acid

C9H15N6O5P — CID 135483760

IUPAC2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)COCCn1nnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C9H15N6O5P/c1-2-20-21(17,18)5-19-4-3-15-7-6(13-14-15)8(16)12-9(10)11-7/h2-5H2,1H3,(H,17,18)(H3,10,11,12,16)
InChIKeySAHZZUQYGCLMEY-UHFFFAOYSA-N
MW318.23 g/mol
LogP-0.71
Rot. Bonds7

About 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethyl-ethoxyphosphinic acid

2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethyl-ethoxyphosphinic acid (PubChem CID 135483760) has the molecular formula C9H15N6O5P and a molecular weight of 318.23 g/mol. Its IUPAC name is 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethyl-ethoxyphosphinic acid
PubChem CID135483760
Molecular FormulaC9H15N6O5P
Molecular Weight318.23 g/mol
Exact Mass318.08
IUPAC Name2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)COCCn1nnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C9H15N6O5P/c1-2-20-21(17,18)5-19-4-3-15-7-6(13-14-15)8(16)12-9(10)11-7/h2-5H2,1H3,(H,17,18)(H3,10,11,12,16)
InChIKeySAHZZUQYGCLMEY-UHFFFAOYSA-N
XLogP-0.71
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethyl-ethoxyphosphinic acid?
The IUPAC name of 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethyl-ethoxyphosphinic acid (CID 135483760) is 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethyl-ethoxyphosphinic acid.
What is the SMILES notation for 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethyl-ethoxyphosphinic acid?
The canonical SMILES for 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethyl-ethoxyphosphinic acid is CCOP(=O)(O)COCCn1nnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethyl-ethoxyphosphinic acid?
The InChIKey is SAHZZUQYGCLMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N6O5P/c1-2-20-21(17,18)5-19-4-3-15-7-6(13-14-15)8(16)12-9(10)11-7/h2-5H2,1H3,(H,17,18)(H3,10,11,12,16).
What are the key properties of 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethyl-ethoxyphosphinic acid?
2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethyl-ethoxyphosphinic acid has a molecular weight of 318.23 g/mol, XLogP of -0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethyl-ethoxyphosphinic acid is sourced from PubChem (CID 135483760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).