2-(2-amino-6-sulfanylidene-3H-purin-7-yl)ethoxymethylphosphonic acid

C8H12N5O4PS — CID 3001863

IUPAC2-(2-amino-6-sulfanylidene-3H-purin-7-yl)ethoxymethylphosphonic acid
SMILESNc1nc(=S)c2c(ncn2CCOCP(=O)(O)O)[nH]1
InChIInChI=1S/C8H12N5O4PS/c9-8-11-6-5(7(19)12-8)13(3-10-6)1-2-17-4-18(14,15)16/h3H,1-2,4H2,(H2,14,15,16)(H3,9,11,12,19)
InChIKeyPPMAHSHPFYISJI-UHFFFAOYSA-N
MW305.26 g/mol
LogP0.22
Rot. Bonds5

About 2-(2-amino-6-sulfanylidene-3H-purin-7-yl)ethoxymethylphosphonic acid

2-(2-amino-6-sulfanylidene-3H-purin-7-yl)ethoxymethylphosphonic acid (PubChem CID 3001863) has the molecular formula C8H12N5O4PS and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-(2-amino-6-sulfanylidene-3H-purin-7-yl)ethoxymethylphosphonic acid.

Molecular Properties

Compound Name2-(2-amino-6-sulfanylidene-3H-purin-7-yl)ethoxymethylphosphonic acid
PubChem CID3001863
Molecular FormulaC8H12N5O4PS
Molecular Weight305.26 g/mol
Exact Mass305.03
IUPAC Name2-(2-amino-6-sulfanylidene-3H-purin-7-yl)ethoxymethylphosphonic acid
SMILESNc1nc(=S)c2c(ncn2CCOCP(=O)(O)O)[nH]1
InChIInChI=1S/C8H12N5O4PS/c9-8-11-6-5(7(19)12-8)13(3-10-6)1-2-17-4-18(14,15)16/h3H,1-2,4H2,(H2,14,15,16)(H3,9,11,12,19)
InChIKeyPPMAHSHPFYISJI-UHFFFAOYSA-N
XLogP0.22
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 50.22
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-sulfanylidene-3H-purin-7-yl)ethoxymethylphosphonic acid?
The IUPAC name of 2-(2-amino-6-sulfanylidene-3H-purin-7-yl)ethoxymethylphosphonic acid (CID 3001863) is 2-(2-amino-6-sulfanylidene-3H-purin-7-yl)ethoxymethylphosphonic acid.
What is the SMILES notation for 2-(2-amino-6-sulfanylidene-3H-purin-7-yl)ethoxymethylphosphonic acid?
The canonical SMILES for 2-(2-amino-6-sulfanylidene-3H-purin-7-yl)ethoxymethylphosphonic acid is Nc1nc(=S)c2c(ncn2CCOCP(=O)(O)O)[nH]1.
What is the InChIKey of 2-(2-amino-6-sulfanylidene-3H-purin-7-yl)ethoxymethylphosphonic acid?
The InChIKey is PPMAHSHPFYISJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N5O4PS/c9-8-11-6-5(7(19)12-8)13(3-10-6)1-2-17-4-18(14,15)16/h3H,1-2,4H2,(H2,14,15,16)(H3,9,11,12,19).
What are the key properties of 2-(2-amino-6-sulfanylidene-3H-purin-7-yl)ethoxymethylphosphonic acid?
2-(2-amino-6-sulfanylidene-3H-purin-7-yl)ethoxymethylphosphonic acid has a molecular weight of 305.26 g/mol, XLogP of 0.22, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-sulfanylidene-3H-purin-7-yl)ethoxymethylphosphonic acid is sourced from PubChem (CID 3001863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).