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

C14H18N8O2 — CID 71745508

IUPAC[(2S)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIInChI=1S/C14H18N8O2/c1-8(24-9(2)23)4-5-10-18-12(15)11-13(19-10)21(3)14(20-11)22-16-6-7-17-22/h6-8H,4-5H2,1-3H3,(H2,15,18,19)/t8-/m0/s1
InChIKeyWCUZLFOTKXWVIW-QMMMGPOBSA-N
MW330.35 g/mol
LogP0.41
Rot. Bonds5

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

[(2S)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-yl] acetate (PubChem CID 71745508) has the molecular formula C14H18N8O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is [(2S)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-yl] acetate
PubChem CID71745508
Molecular FormulaC14H18N8O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name[(2S)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIInChI=1S/C14H18N8O2/c1-8(24-9(2)23)4-5-10-18-12(15)11-13(19-10)21(3)14(20-11)22-16-6-7-17-22/h6-8H,4-5H2,1-3H3,(H2,15,18,19)/t8-/m0/s1
InChIKeyWCUZLFOTKXWVIW-QMMMGPOBSA-N
XLogP0.41
TPSA126.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2S)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-yl] acetate?
The IUPAC name of [(2S)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-yl] acetate (CID 71745508) is [(2S)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-yl] acetate.
What is the SMILES notation for [(2S)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-yl] acetate?
The canonical SMILES for [(2S)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-yl] acetate is CC(=O)O[C@@H](C)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1.
What is the InChIKey of [(2S)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-yl] acetate?
The InChIKey is WCUZLFOTKXWVIW-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H18N8O2/c1-8(24-9(2)23)4-5-10-18-12(15)11-13(19-10)21(3)14(20-11)22-16-6-7-17-22/h6-8H,4-5H2,1-3H3,(H2,15,18,19)/t8-/m0/s1.
What are the key properties of [(2S)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-yl] acetate?
[(2S)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-yl] acetate has a molecular weight of 330.35 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-yl] acetate is sourced from PubChem (CID 71745508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).