1-(1,1-dioxothiolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C9H10N4O3S — CID 135634688

IUPAC1-(1,1-dioxothiolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1cnn2C1CCS(=O)(=O)C1
InChIInChI=1S/C9H10N4O3S/c14-9-7-3-12-13(8(7)10-5-11-9)6-1-2-17(15,16)4-6/h3,5-6H,1-2,4H2,(H,10,11,14)
InChIKeyCLIXWPZMUHETIQ-UHFFFAOYSA-N
MW254.27 g/mol
LogP-0.52
Rot. Bonds1

About 1-(1,1-dioxothiolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(1,1-dioxothiolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135634688) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135634688
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Name1-(1,1-dioxothiolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1cnn2C1CCS(=O)(=O)C1
InChIInChI=1S/C9H10N4O3S/c14-9-7-3-12-13(8(7)10-5-11-9)6-1-2-17(15,16)4-6/h3,5-6H,1-2,4H2,(H,10,11,14)
InChIKeyCLIXWPZMUHETIQ-UHFFFAOYSA-N
XLogP-0.52
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135634688) is 1-(1,1-dioxothiolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]cnc2c1cnn2C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CLIXWPZMUHETIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c14-9-7-3-12-13(8(7)10-5-11-9)6-1-2-17(15,16)4-6/h3,5-6H,1-2,4H2,(H,10,11,14).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(1,1-dioxothiolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 254.27 g/mol, XLogP of -0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135634688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).