2-(6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid

C8H11N4O4PS — CID 3001861

IUPAC2-(6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid
SMILESO=P(O)(O)COCCn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C8H11N4O4PS/c13-17(14,15)5-16-2-1-12-4-11-6-7(12)9-3-10-8(6)18/h3-4H,1-2,5H2,(H,9,10,18)(H2,13,14,15)
InChIKeyRJIMMKMUBBUJKI-UHFFFAOYSA-N
MW290.24 g/mol
LogP0.64
Rot. Bonds5

About 2-(6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid

2-(6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid (PubChem CID 3001861) has the molecular formula C8H11N4O4PS and a molecular weight of 290.24 g/mol. Its IUPAC name is 2-(6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-(6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid
PubChem CID3001861
Molecular FormulaC8H11N4O4PS
Molecular Weight290.24 g/mol
Exact Mass290.02
IUPAC Name2-(6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid
SMILESO=P(O)(O)COCCn1cnc2c(=S)nc[nH]c21
InChIInChI=1S/C8H11N4O4PS/c13-17(14,15)5-16-2-1-12-4-11-6-7(12)9-3-10-8(6)18/h3-4H,1-2,5H2,(H,9,10,18)(H2,13,14,15)
InChIKeyRJIMMKMUBBUJKI-UHFFFAOYSA-N
XLogP0.64
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid?
The IUPAC name of 2-(6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid (CID 3001861) is 2-(6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid.
What is the SMILES notation for 2-(6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid?
The canonical SMILES for 2-(6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid is O=P(O)(O)COCCn1cnc2c(=S)nc[nH]c21.
What is the InChIKey of 2-(6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid?
The InChIKey is RJIMMKMUBBUJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N4O4PS/c13-17(14,15)5-16-2-1-12-4-11-6-7(12)9-3-10-8(6)18/h3-4H,1-2,5H2,(H,9,10,18)(H2,13,14,15).
What are the key properties of 2-(6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid?
2-(6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid has a molecular weight of 290.24 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid is sourced from PubChem (CID 3001861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).