1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol

C12H16N8O — CID 46912313

IUPAC1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol
SMILESCCCC(O)c1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIInChI=1S/C12H16N8O/c1-3-4-7(21)10-17-9(13)8-11(18-10)19(2)12(16-8)20-14-5-6-15-20/h5-7,21H,3-4H2,1-2H3,(H2,13,17,18)
InChIKeyWGABQFRWHDCFEU-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.36
Rot. Bonds4

About 1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol

1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol (PubChem CID 46912313) has the molecular formula C12H16N8O and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol.

Molecular Properties

Compound Name1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol
PubChem CID46912313
Molecular FormulaC12H16N8O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol
SMILESCCCC(O)c1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIInChI=1S/C12H16N8O/c1-3-4-7(21)10-17-9(13)8-11(18-10)19(2)12(16-8)20-14-5-6-15-20/h5-7,21H,3-4H2,1-2H3,(H2,13,17,18)
InChIKeyWGABQFRWHDCFEU-UHFFFAOYSA-N
XLogP0.36
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol?
The IUPAC name of 1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol (CID 46912313) is 1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol.
What is the SMILES notation for 1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol?
The canonical SMILES for 1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol is CCCC(O)c1nc(N)c2nc(-n3nccn3)n(C)c2n1.
What is the InChIKey of 1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol?
The InChIKey is WGABQFRWHDCFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8O/c1-3-4-7(21)10-17-9(13)8-11(18-10)19(2)12(16-8)20-14-5-6-15-20/h5-7,21H,3-4H2,1-2H3,(H2,13,17,18).
What are the key properties of 1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol?
1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol has a molecular weight of 288.31 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol is sourced from PubChem (CID 46912313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).