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

C8H9FN4O2S — CID 3011684

IUPAC2-fluoro-9-(2-hydroxyethoxymethyl)-3H-purine-6-thione
SMILESOCCOCn1cnc2c(=S)nc(F)[nH]c21
InChIInChI=1S/C8H9FN4O2S/c9-8-11-6-5(7(16)12-8)10-3-13(6)4-15-2-1-14/h3,14H,1-2,4H2,(H,11,12,16)
InChIKeyUPUUVYPBGSVLJC-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.59
Rot. Bonds4

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

2-fluoro-9-(2-hydroxyethoxymethyl)-3H-purine-6-thione (PubChem CID 3011684) has the molecular formula C8H9FN4O2S and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-fluoro-9-(2-hydroxyethoxymethyl)-3H-purine-6-thione.

Molecular Properties

Compound Name2-fluoro-9-(2-hydroxyethoxymethyl)-3H-purine-6-thione
PubChem CID3011684
Molecular FormulaC8H9FN4O2S
Molecular Weight244.25 g/mol
Exact Mass244.04
IUPAC Name2-fluoro-9-(2-hydroxyethoxymethyl)-3H-purine-6-thione
SMILESOCCOCn1cnc2c(=S)nc(F)[nH]c21
InChIInChI=1S/C8H9FN4O2S/c9-8-11-6-5(7(16)12-8)10-3-13(6)4-15-2-1-14/h3,14H,1-2,4H2,(H,11,12,16)
InChIKeyUPUUVYPBGSVLJC-UHFFFAOYSA-N
XLogP0.59
TPSA75.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-9-(2-hydroxyethoxymethyl)-3H-purine-6-thione?
The IUPAC name of 2-fluoro-9-(2-hydroxyethoxymethyl)-3H-purine-6-thione (CID 3011684) is 2-fluoro-9-(2-hydroxyethoxymethyl)-3H-purine-6-thione.
What is the SMILES notation for 2-fluoro-9-(2-hydroxyethoxymethyl)-3H-purine-6-thione?
The canonical SMILES for 2-fluoro-9-(2-hydroxyethoxymethyl)-3H-purine-6-thione is OCCOCn1cnc2c(=S)nc(F)[nH]c21.
What is the InChIKey of 2-fluoro-9-(2-hydroxyethoxymethyl)-3H-purine-6-thione?
The InChIKey is UPUUVYPBGSVLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN4O2S/c9-8-11-6-5(7(16)12-8)10-3-13(6)4-15-2-1-14/h3,14H,1-2,4H2,(H,11,12,16).
What are the key properties of 2-fluoro-9-(2-hydroxyethoxymethyl)-3H-purine-6-thione?
2-fluoro-9-(2-hydroxyethoxymethyl)-3H-purine-6-thione has a molecular weight of 244.25 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-9-(2-hydroxyethoxymethyl)-3H-purine-6-thione is sourced from PubChem (CID 3011684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).