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

C15H16N4O2S — CID 135752820

IUPAC1-(2-hydroxyethyl)-6-[(1R)-1-phenylethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H](Sc1nc2c(cnn2CCO)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C15H16N4O2S/c1-10(11-5-3-2-4-6-11)22-15-17-13-12(14(21)18-15)9-16-19(13)7-8-20/h2-6,9-10,20H,7-8H2,1H3,(H,17,18,21)/t10-/m1/s1
InChIKeyJPIIMDNXWIYCSN-SNVBAGLBSA-N
MW316.39 g/mol
LogP1.97
Rot. Bonds5

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

1-(2-hydroxyethyl)-6-[(1R)-1-phenylethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135752820) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-6-[(1R)-1-phenylethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-6-[(1R)-1-phenylethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135752820
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name1-(2-hydroxyethyl)-6-[(1R)-1-phenylethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC[C@@H](Sc1nc2c(cnn2CCO)c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C15H16N4O2S/c1-10(11-5-3-2-4-6-11)22-15-17-13-12(14(21)18-15)9-16-19(13)7-8-20/h2-6,9-10,20H,7-8H2,1H3,(H,17,18,21)/t10-/m1/s1
InChIKeyJPIIMDNXWIYCSN-SNVBAGLBSA-N
XLogP1.97
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-hydroxyethyl)-6-(2-oxopropylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752864
1-(4-methylphenyl)-6-(1-phenylethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468340
ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135731847
2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135870110
6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752886
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752881
6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752824
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
6-butan-2-ylsulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468804
N-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135870097
1-phenyl-6-[(1R)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135876368
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide
CID 135930587

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-6-[(1R)-1-phenylethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(2-hydroxyethyl)-6-[(1R)-1-phenylethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135752820) is 1-(2-hydroxyethyl)-6-[(1R)-1-phenylethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-6-[(1R)-1-phenylethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(2-hydroxyethyl)-6-[(1R)-1-phenylethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is C[C@@H](Sc1nc2c(cnn2CCO)c(=O)[nH]1)c1ccccc1.
What is the InChIKey of 1-(2-hydroxyethyl)-6-[(1R)-1-phenylethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JPIIMDNXWIYCSN-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-10(11-5-3-2-4-6-11)22-15-17-13-12(14(21)18-15)9-16-19(13)7-8-20/h2-6,9-10,20H,7-8H2,1H3,(H,17,18,21)/t10-/m1/s1.
What are the key properties of 1-(2-hydroxyethyl)-6-[(1R)-1-phenylethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(2-hydroxyethyl)-6-[(1R)-1-phenylethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 316.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-6-[(1R)-1-phenylethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135752820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).