6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C15H21N5O3S — CID 135731832

IUPAC6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(cnn2CCO)c(=O)[nH]1)N1CCCCCC1
InChIInChI=1S/C15H21N5O3S/c21-8-7-20-13-11(9-16-20)14(23)18-15(17-13)24-10-12(22)19-5-3-1-2-4-6-19/h9,21H,1-8,10H2,(H,17,18,23)
InChIKeyDRUSXYJWSJHFHT-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.61
Rot. Bonds5

About 6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135731832) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135731832
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC Name6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(cnn2CCO)c(=O)[nH]1)N1CCCCCC1
InChIInChI=1S/C15H21N5O3S/c21-8-7-20-13-11(9-16-20)14(23)18-15(17-13)24-10-12(22)19-5-3-1-2-4-6-19/h9,21H,1-8,10H2,(H,17,18,23)
InChIKeyDRUSXYJWSJHFHT-UHFFFAOYSA-N
XLogP0.61
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135731832) is 6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CSc1nc2c(cnn2CCO)c(=O)[nH]1)N1CCCCCC1.
What is the InChIKey of 6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DRUSXYJWSJHFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S/c21-8-7-20-13-11(9-16-20)14(23)18-15(17-13)24-10-12(22)19-5-3-1-2-4-6-19/h9,21H,1-8,10H2,(H,17,18,23).
What are the key properties of 6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 351.43 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135731832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).