6-butylsulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C11H16N4O2S — CID 135752795

IUPAC6-butylsulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCCSc1nc2c(cnn2CCO)c(=O)[nH]1
InChIInChI=1S/C11H16N4O2S/c1-2-3-6-18-11-13-9-8(10(17)14-11)7-12-15(9)4-5-16/h7,16H,2-6H2,1H3,(H,13,14,17)
InChIKeyBRZLHPUEWVSRFK-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.00
Rot. Bonds6

About 6-butylsulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-butylsulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135752795) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 6-butylsulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-butylsulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135752795
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name6-butylsulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCCSc1nc2c(cnn2CCO)c(=O)[nH]1
InChIInChI=1S/C11H16N4O2S/c1-2-3-6-18-11-13-9-8(10(17)14-11)7-12-15(9)4-5-16/h7,16H,2-6H2,1H3,(H,13,14,17)
InChIKeyBRZLHPUEWVSRFK-UHFFFAOYSA-N
XLogP1.00
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butylsulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-butylsulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135752795) is 6-butylsulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-butylsulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-butylsulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCCCSc1nc2c(cnn2CCO)c(=O)[nH]1.
What is the InChIKey of 6-butylsulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BRZLHPUEWVSRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-2-3-6-18-11-13-9-8(10(17)14-11)7-12-15(9)4-5-16/h7,16H,2-6H2,1H3,(H,13,14,17).
What are the key properties of 6-butylsulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-butylsulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 268.34 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135752795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).