5-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one

C16H18N4O2S — CID 97218600

IUPAC5-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(C)c2ncn(C[C@H](O)c3ccccc3C)c(=O)c12
InChIInChI=1S/C16H18N4O2S/c1-10-6-4-5-7-11(10)12(21)8-20-9-17-14-13(16(20)22)15(23-3)18-19(14)2/h4-7,9,12,21H,8H2,1-3H3/t12-/m0/s1
InChIKeyMIVWGJAGMUUMLY-LBPRGKRZSA-N
MW330.41 g/mol
LogP1.89
Rot. Bonds4

About 5-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one

5-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 97218600) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 5-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID97218600
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name5-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(C)c2ncn(C[C@H](O)c3ccccc3C)c(=O)c12
InChIInChI=1S/C16H18N4O2S/c1-10-6-4-5-7-11(10)12(21)8-20-9-17-14-13(16(20)22)15(23-3)18-19(14)2/h4-7,9,12,21H,8H2,1-3H3/t12-/m0/s1
InChIKeyMIVWGJAGMUUMLY-LBPRGKRZSA-N
XLogP1.89
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one (CID 97218600) is 5-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(C)c2ncn(C[C@H](O)c3ccccc3C)c(=O)c12.
What is the InChIKey of 5-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MIVWGJAGMUUMLY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-10-6-4-5-7-11(10)12(21)8-20-9-17-14-13(16(20)22)15(23-3)18-19(14)2/h4-7,9,12,21H,8H2,1-3H3/t12-/m0/s1.
What are the key properties of 5-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one?
5-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 330.41 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1-methyl-3-methylsulfanylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 97218600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).