1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol

C8H9ClN4O2S — CID 170820072

IUPAC1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1[nH]nc2ncnc(Cl)c12
InChIInChI=1S/C8H9ClN4O2S/c9-7-4-5(6(15)3(14)1-16)12-13-8(4)11-2-10-7/h2-3,6,14-16H,1H2,(H,10,11,12,13)
InChIKeyCQJHCQRPQMGLDX-UHFFFAOYSA-N
MW260.71 g/mol
LogP0.33
Rot. Bonds3

About 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol

1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820072) has the molecular formula C8H9ClN4O2S and a molecular weight of 260.71 g/mol. Its IUPAC name is 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170820072
Molecular FormulaC8H9ClN4O2S
Molecular Weight260.71 g/mol
Exact Mass260.01
IUPAC Name1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1[nH]nc2ncnc(Cl)c12
InChIInChI=1S/C8H9ClN4O2S/c9-7-4-5(6(15)3(14)1-16)12-13-8(4)11-2-10-7/h2-3,6,14-16H,1H2,(H,10,11,12,13)
InChIKeyCQJHCQRPQMGLDX-UHFFFAOYSA-N
XLogP0.33
TPSA94.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.71
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol (CID 170820072) is 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol is OC(CS)C(O)c1[nH]nc2ncnc(Cl)c12.
What is the InChIKey of 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is CQJHCQRPQMGLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O2S/c9-7-4-5(6(15)3(14)1-16)12-13-8(4)11-2-10-7/h2-3,6,14-16H,1H2,(H,10,11,12,13).
What are the key properties of 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol?
1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 260.71 g/mol, XLogP of 0.33, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).