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

C12H16N8O — CID 71745501

IUPAC1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-ol
SMILESCCC(O)Cc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIInChI=1S/C12H16N8O/c1-3-7(21)6-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-4-5-15-20/h4-5,7,21H,3,6H2,1-2H3,(H2,13,16,17)
InChIKeyAHNTZNKPFIDJQY-UHFFFAOYSA-N
MW288.31 g/mol
LogP-0.16
Rot. Bonds4

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

1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-ol (PubChem CID 71745501) 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-2-ol.

Molecular Properties

Compound Name1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-ol
PubChem CID71745501
Molecular FormulaC12H16N8O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-ol
SMILESCCC(O)Cc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIInChI=1S/C12H16N8O/c1-3-7(21)6-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-4-5-15-20/h4-5,7,21H,3,6H2,1-2H3,(H2,13,16,17)
InChIKeyAHNTZNKPFIDJQY-UHFFFAOYSA-N
XLogP-0.16
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 ≤ 5-0.16
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-2-ol?
The IUPAC name of 1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-ol (CID 71745501) is 1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-ol.
What is the SMILES notation for 1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-ol?
The canonical SMILES for 1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-ol is CCC(O)Cc1nc(N)c2nc(-n3nccn3)n(C)c2n1.
What is the InChIKey of 1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-ol?
The InChIKey is AHNTZNKPFIDJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8O/c1-3-7(21)6-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-4-5-15-20/h4-5,7,21H,3,6H2,1-2H3,(H2,13,16,17).
What are the key properties of 1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-ol?
1-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-ol has a molecular weight of 288.31 g/mol, XLogP of -0.16, 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-2-ol is sourced from PubChem (CID 71745501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).