S-[[5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine

C16H20N6O2S2 — CID 170721872

IUPACS-[[5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine
SMILESNSOCC1CCC(n2cnc3c(NCCc4cccs4)ncnc32)O1
InChIInChI=1S/C16H20N6O2S2/c17-26-23-8-11-3-4-13(24-11)22-10-21-14-15(19-9-20-16(14)22)18-6-5-12-2-1-7-25-12/h1-2,7,9-11,13H,3-6,8,17H2,(H,18,19,20)
InChIKeyVUTZOMQGHWDYIF-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.76
Rot. Bonds8

About S-[[5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine

S-[[5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine (PubChem CID 170721872) has the molecular formula C16H20N6O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is S-[[5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine.

Molecular Properties

Compound NameS-[[5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine
PubChem CID170721872
Molecular FormulaC16H20N6O2S2
Molecular Weight392.51 g/mol
Exact Mass392.11
IUPAC NameS-[[5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine
SMILESNSOCC1CCC(n2cnc3c(NCCc4cccs4)ncnc32)O1
InChIInChI=1S/C16H20N6O2S2/c17-26-23-8-11-3-4-13(24-11)22-10-21-14-15(19-9-20-16(14)22)18-6-5-12-2-1-7-25-12/h1-2,7,9-11,13H,3-6,8,17H2,(H,18,19,20)
InChIKeyVUTZOMQGHWDYIF-UHFFFAOYSA-N
XLogP2.76
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze S-[[5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine with MolForge

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Launch Full Analysis

Related Compounds

[(2S,5R)-5-[6-(4-aminobutylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 101140941
4-N-cyclopentyl-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 19153971
[(2S,5R)-5-(6-hydrazinylpurin-9-yl)oxolan-2-yl]methanol
CID 135258315
2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid
CID 143324447
[(2R,5R)-5-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 173050454
[5-[6-(prop-2-ynylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142808553
[5-[6-[(2-methyl-2-phenylpropyl)amino]purin-9-yl]oxolan-2-yl]methanol
CID 123399954
[(2R,5R)-5-[6-(cyclohexylamino)purin-9-yl]oxolan-2-yl]methanol
CID 54592375
9-[5-(trityloxymethyl)oxolan-2-yl]purin-6-amine
CID 18516769
prop-2-enyl 3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxysulfanylcarbamoyloxymethyl]-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 137390894
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
4-N-(2-methoxyethyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 19150523

Frequently Asked Questions

What is the IUPAC name of S-[[5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine?
The IUPAC name of S-[[5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine (CID 170721872) is S-[[5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine.
What is the SMILES notation for S-[[5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine?
The canonical SMILES for S-[[5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine is NSOCC1CCC(n2cnc3c(NCCc4cccs4)ncnc32)O1.
What is the InChIKey of S-[[5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine?
The InChIKey is VUTZOMQGHWDYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S2/c17-26-23-8-11-3-4-13(24-11)22-10-21-14-15(19-9-20-16(14)22)18-6-5-12-2-1-7-25-12/h1-2,7,9-11,13H,3-6,8,17H2,(H,18,19,20).
What are the key properties of S-[[5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine?
S-[[5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine has a molecular weight of 392.51 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-[6-(2-thiophen-2-ylethylamino)purin-9-yl]oxolan-2-yl]methoxy]thiohydroxylamine is sourced from PubChem (CID 170721872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).