ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate

C13H18N4O4S — CID 135731847

IUPACethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nc2c(cnn2CCO)c(=O)[nH]1
InChIInChI=1S/C13H18N4O4S/c1-3-9(12(20)21-4-2)22-13-15-10-8(11(19)16-13)7-14-17(10)5-6-18/h7,9,18H,3-6H2,1-2H3,(H,15,16,19)
InChIKeyYJIWPEBUBYFHEB-UHFFFAOYSA-N
MW326.38 g/mol
LogP0.55
Rot. Bonds7

About ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate

ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate (PubChem CID 135731847) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
PubChem CID135731847
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC Nameethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nc2c(cnn2CCO)c(=O)[nH]1
InChIInChI=1S/C13H18N4O4S/c1-3-9(12(20)21-4-2)22-13-15-10-8(11(19)16-13)7-14-17(10)5-6-18/h7,9,18H,3-6H2,1-2H3,(H,15,16,19)
InChIKeyYJIWPEBUBYFHEB-UHFFFAOYSA-N
XLogP0.55
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate (CID 135731847) is ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate is CCOC(=O)C(CC)Sc1nc2c(cnn2CCO)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate?
The InChIKey is YJIWPEBUBYFHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-3-9(12(20)21-4-2)22-13-15-10-8(11(19)16-13)7-14-17(10)5-6-18/h7,9,18H,3-6H2,1-2H3,(H,15,16,19).
What are the key properties of ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate?
ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate has a molecular weight of 326.38 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate is sourced from PubChem (CID 135731847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).