4-amino-1-(6-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol

C9H10N6O — CID 175914381

IUPAC4-amino-1-(6-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol
SMILESNC#CCC(O)c1[nH]nc2nc(N)ncc12
InChIInChI=1S/C9H10N6O/c10-3-1-2-6(16)7-5-4-12-9(11)13-8(5)15-14-7/h4,6,16H,2,10H2,(H3,11,12,13,14,15)
InChIKeyPMCCCCWLCVQUNN-UHFFFAOYSA-N
MW218.22 g/mol
LogP-0.72
Rot. Bonds2

About 4-amino-1-(6-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol

4-amino-1-(6-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol (PubChem CID 175914381) has the molecular formula C9H10N6O and a molecular weight of 218.22 g/mol. Its IUPAC name is 4-amino-1-(6-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-amino-1-(6-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol
PubChem CID175914381
Molecular FormulaC9H10N6O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name4-amino-1-(6-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol
SMILESNC#CCC(O)c1[nH]nc2nc(N)ncc12
InChIInChI=1S/C9H10N6O/c10-3-1-2-6(16)7-5-4-12-9(11)13-8(5)15-14-7/h4,6,16H,2,10H2,(H3,11,12,13,14,15)
InChIKeyPMCCCCWLCVQUNN-UHFFFAOYSA-N
XLogP-0.72
TPSA126.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(6-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol?
The IUPAC name of 4-amino-1-(6-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol (CID 175914381) is 4-amino-1-(6-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol.
What is the SMILES notation for 4-amino-1-(6-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol?
The canonical SMILES for 4-amino-1-(6-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol is NC#CCC(O)c1[nH]nc2nc(N)ncc12.
What is the InChIKey of 4-amino-1-(6-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol?
The InChIKey is PMCCCCWLCVQUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O/c10-3-1-2-6(16)7-5-4-12-9(11)13-8(5)15-14-7/h4,6,16H,2,10H2,(H3,11,12,13,14,15).
What are the key properties of 4-amino-1-(6-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol?
4-amino-1-(6-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol has a molecular weight of 218.22 g/mol, XLogP of -0.72, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(6-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol is sourced from PubChem (CID 175914381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).