4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol

C12H16N8O — CID 46912311

IUPAC4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol
SMILESCn1c(-n2nccn2)nc2c(N)nc(CCCCO)nc21
InChIInChI=1S/C12H16N8O/c1-19-11-9(18-12(19)20-14-5-6-15-20)10(13)16-8(17-11)4-2-3-7-21/h5-6,21H,2-4,7H2,1H3,(H2,13,16,17)
InChIKeyLXKQSSJIYWOEPP-UHFFFAOYSA-N
MW288.31 g/mol
LogP-0.16
Rot. Bonds5

About 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol

4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol (PubChem CID 46912311) has the molecular formula C12H16N8O and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol.

Molecular Properties

Compound Name4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol
PubChem CID46912311
Molecular FormulaC12H16N8O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol
SMILESCn1c(-n2nccn2)nc2c(N)nc(CCCCO)nc21
InChIInChI=1S/C12H16N8O/c1-19-11-9(18-12(19)20-14-5-6-15-20)10(13)16-8(17-11)4-2-3-7-21/h5-6,21H,2-4,7H2,1H3,(H2,13,16,17)
InChIKeyLXKQSSJIYWOEPP-UHFFFAOYSA-N
XLogP-0.16
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol?
The IUPAC name of 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol (CID 46912311) is 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol.
What is the SMILES notation for 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol?
The canonical SMILES for 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol is Cn1c(-n2nccn2)nc2c(N)nc(CCCCO)nc21.
What is the InChIKey of 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol?
The InChIKey is LXKQSSJIYWOEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8O/c1-19-11-9(18-12(19)20-14-5-6-15-20)10(13)16-8(17-11)4-2-3-7-21/h5-6,21H,2-4,7H2,1H3,(H2,13,16,17).
What are the key properties of 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol?
4-[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 -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-1-ol is sourced from PubChem (CID 46912311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).