2-fluoro-9-(2-hydroxypropyl)-3H-purine-6-thione

C8H9FN4OS — CID 3011683

IUPAC2-fluoro-9-(2-hydroxypropyl)-3H-purine-6-thione
SMILESCC(O)Cn1cnc2c(=S)nc(F)[nH]c21
InChIInChI=1S/C8H9FN4OS/c1-4(14)2-13-3-10-5-6(13)11-8(9)12-7(5)15/h3-4,14H,2H2,1H3,(H,11,12,15)
InChIKeyXSFNVACWJMTADR-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.01
Rot. Bonds2

About 2-fluoro-9-(2-hydroxypropyl)-3H-purine-6-thione

2-fluoro-9-(2-hydroxypropyl)-3H-purine-6-thione (PubChem CID 3011683) has the molecular formula C8H9FN4OS and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-fluoro-9-(2-hydroxypropyl)-3H-purine-6-thione.

Molecular Properties

Compound Name2-fluoro-9-(2-hydroxypropyl)-3H-purine-6-thione
PubChem CID3011683
Molecular FormulaC8H9FN4OS
Molecular Weight228.25 g/mol
Exact Mass228.05
IUPAC Name2-fluoro-9-(2-hydroxypropyl)-3H-purine-6-thione
SMILESCC(O)Cn1cnc2c(=S)nc(F)[nH]c21
InChIInChI=1S/C8H9FN4OS/c1-4(14)2-13-3-10-5-6(13)11-8(9)12-7(5)15/h3-4,14H,2H2,1H3,(H,11,12,15)
InChIKeyXSFNVACWJMTADR-UHFFFAOYSA-N
XLogP1.01
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-9-(2-hydroxypropyl)-3H-purine-6-thione?
The IUPAC name of 2-fluoro-9-(2-hydroxypropyl)-3H-purine-6-thione (CID 3011683) is 2-fluoro-9-(2-hydroxypropyl)-3H-purine-6-thione.
What is the SMILES notation for 2-fluoro-9-(2-hydroxypropyl)-3H-purine-6-thione?
The canonical SMILES for 2-fluoro-9-(2-hydroxypropyl)-3H-purine-6-thione is CC(O)Cn1cnc2c(=S)nc(F)[nH]c21.
What is the InChIKey of 2-fluoro-9-(2-hydroxypropyl)-3H-purine-6-thione?
The InChIKey is XSFNVACWJMTADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN4OS/c1-4(14)2-13-3-10-5-6(13)11-8(9)12-7(5)15/h3-4,14H,2H2,1H3,(H,11,12,15).
What are the key properties of 2-fluoro-9-(2-hydroxypropyl)-3H-purine-6-thione?
2-fluoro-9-(2-hydroxypropyl)-3H-purine-6-thione has a molecular weight of 228.25 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-9-(2-hydroxypropyl)-3H-purine-6-thione is sourced from PubChem (CID 3011683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).