3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]butan-2-ol

C11H18N6OS — CID 107772003

IUPAC3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCc1nc(NN)c2cnn(C)c2n1
InChIInChI=1S/C11H18N6OS/c1-6(18)7(2)19-5-9-14-10(16-12)8-4-13-17(3)11(8)15-9/h4,6-7,18H,5,12H2,1-3H3,(H,14,15,16)
InChIKeyGJADBGLGPCRGCY-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.65
Rot. Bonds5

About 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]butan-2-ol

3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]butan-2-ol (PubChem CID 107772003) has the molecular formula C11H18N6OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]butan-2-ol
PubChem CID107772003
Molecular FormulaC11H18N6OS
Molecular Weight282.37 g/mol
Exact Mass282.13
IUPAC Name3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]butan-2-ol
SMILESCC(O)C(C)SCc1nc(NN)c2cnn(C)c2n1
InChIInChI=1S/C11H18N6OS/c1-6(18)7(2)19-5-9-14-10(16-12)8-4-13-17(3)11(8)15-9/h4,6-7,18H,5,12H2,1-3H3,(H,14,15,16)
InChIKeyGJADBGLGPCRGCY-UHFFFAOYSA-N
XLogP0.65
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]butan-2-ol?
The IUPAC name of 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]butan-2-ol (CID 107772003) is 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]butan-2-ol.
What is the SMILES notation for 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]butan-2-ol?
The canonical SMILES for 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]butan-2-ol is CC(O)C(C)SCc1nc(NN)c2cnn(C)c2n1.
What is the InChIKey of 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]butan-2-ol?
The InChIKey is GJADBGLGPCRGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6OS/c1-6(18)7(2)19-5-9-14-10(16-12)8-4-13-17(3)11(8)15-9/h4,6-7,18H,5,12H2,1-3H3,(H,14,15,16).
What are the key properties of 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]butan-2-ol?
3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]butan-2-ol has a molecular weight of 282.37 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydrazinyl-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methylsulfanyl]butan-2-ol is sourced from PubChem (CID 107772003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).