1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid

C9H14N5O4PS — CID 18765100

IUPAC1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid
SMILESCC(Cn1cnc2c(=S)nc(N)[nH]c21)OCP(=O)(O)O
InChIInChI=1S/C9H14N5O4PS/c1-5(18-4-19(15,16)17)2-14-3-11-6-7(14)12-9(10)13-8(6)20/h3,5H,2,4H2,1H3,(H2,15,16,17)(H3,10,12,13,20)
InChIKeyIAFONVIGGMKJMK-UHFFFAOYSA-N
MW319.28 g/mol
LogP0.61
Rot. Bonds5

About 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid

1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid (PubChem CID 18765100) has the molecular formula C9H14N5O4PS and a molecular weight of 319.28 g/mol. Its IUPAC name is 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid.

Molecular Properties

Compound Name1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid
PubChem CID18765100
Molecular FormulaC9H14N5O4PS
Molecular Weight319.28 g/mol
Exact Mass319.05
IUPAC Name1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid
SMILESCC(Cn1cnc2c(=S)nc(N)[nH]c21)OCP(=O)(O)O
InChIInChI=1S/C9H14N5O4PS/c1-5(18-4-19(15,16)17)2-14-3-11-6-7(14)12-9(10)13-8(6)20/h3,5H,2,4H2,1H3,(H2,15,16,17)(H3,10,12,13,20)
InChIKeyIAFONVIGGMKJMK-UHFFFAOYSA-N
XLogP0.61
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonic acid;phosphono dihydrogen phosphate
CID 136602085
[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethylphosphonamidic acid
CID 136928955
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
CID 46183708
[(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 10948316
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-methylphosphinic acid;[(2R)-1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-yl]oxymethyl-methylphosphinic acid
CID 137083265
1-(2-amino-6-piperidin-1-ylpurin-9-yl)propan-2-yloxymethylphosphonic acid
CID 18765120
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxybutan-2-yl]oxymethylphosphonic acid
CID 135508794
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
2-amino-9-(1-aminoethyl)-3H-purine-6-thione
CID 155082896
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;phenol
CID 137353721

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid?
The IUPAC name of 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid (CID 18765100) is 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid.
What is the SMILES notation for 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid?
The canonical SMILES for 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid is CC(Cn1cnc2c(=S)nc(N)[nH]c21)OCP(=O)(O)O.
What is the InChIKey of 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid?
The InChIKey is IAFONVIGGMKJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O4PS/c1-5(18-4-19(15,16)17)2-14-3-11-6-7(14)12-9(10)13-8(6)20/h3,5H,2,4H2,1H3,(H2,15,16,17)(H3,10,12,13,20).
What are the key properties of 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid?
1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid has a molecular weight of 319.28 g/mol, XLogP of 0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-sulfanylidene-3H-purin-9-yl)propan-2-yloxymethylphosphonic acid is sourced from PubChem (CID 18765100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).