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

C8H11N5O2S — CID 170820115

IUPAC1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol
SMILESNc1ncnc2n[nH]c(C(O)C(O)CS)c12
InChIInChI=1S/C8H11N5O2S/c9-7-4-5(6(15)3(14)1-16)12-13-8(4)11-2-10-7/h2-3,6,14-16H,1H2,(H3,9,10,11,12,13)
InChIKeyJKHXSMUBCARYOA-UHFFFAOYSA-N
MW241.28 g/mol
LogP-0.74
Rot. Bonds3

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

1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820115) has the molecular formula C8H11N5O2S and a molecular weight of 241.28 g/mol. Its IUPAC name is 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170820115
Molecular FormulaC8H11N5O2S
Molecular Weight241.28 g/mol
Exact Mass241.06
IUPAC Name1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol
SMILESNc1ncnc2n[nH]c(C(O)C(O)CS)c12
InChIInChI=1S/C8H11N5O2S/c9-7-4-5(6(15)3(14)1-16)12-13-8(4)11-2-10-7/h2-3,6,14-16H,1H2,(H3,9,10,11,12,13)
InChIKeyJKHXSMUBCARYOA-UHFFFAOYSA-N
XLogP-0.74
TPSA120.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol (CID 170820115) is 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol is Nc1ncnc2n[nH]c(C(O)C(O)CS)c12.
What is the InChIKey of 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is JKHXSMUBCARYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O2S/c9-7-4-5(6(15)3(14)1-16)12-13-8(4)11-2-10-7/h2-3,6,14-16H,1H2,(H3,9,10,11,12,13).
What are the key properties of 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol?
1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 241.28 g/mol, XLogP of -0.74, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).