4-(6-aminopurin-9-yl)but-2-ynyl benzoate

C16H13N5O2 — CID 10335357

IUPAC4-(6-aminopurin-9-yl)but-2-ynyl benzoate
SMILESNc1ncnc2c1ncn2CC#CCOC(=O)c1ccccc1
InChIInChI=1S/C16H13N5O2/c17-14-13-15(19-10-18-14)21(11-20-13)8-4-5-9-23-16(22)12-6-2-1-3-7-12/h1-3,6-7,10-11H,8-9H2,(H2,17,18,19)
InChIKeyZNJFFHQUJHMUGU-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.27
Rot. Bonds3

About 4-(6-aminopurin-9-yl)but-2-ynyl benzoate

4-(6-aminopurin-9-yl)but-2-ynyl benzoate (PubChem CID 10335357) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-(6-aminopurin-9-yl)but-2-ynyl benzoate.

Molecular Properties

Compound Name4-(6-aminopurin-9-yl)but-2-ynyl benzoate
PubChem CID10335357
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name4-(6-aminopurin-9-yl)but-2-ynyl benzoate
SMILESNc1ncnc2c1ncn2CC#CCOC(=O)c1ccccc1
InChIInChI=1S/C16H13N5O2/c17-14-13-15(19-10-18-14)21(11-20-13)8-4-5-9-23-16(22)12-6-2-1-3-7-12/h1-3,6-7,10-11H,8-9H2,(H2,17,18,19)
InChIKeyZNJFFHQUJHMUGU-UHFFFAOYSA-N
XLogP1.27
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(6-aminopurin-9-yl)but-2-ynyl benzoate with MolForge

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

Launch Full Analysis

Related Compounds

4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate
CID 135524551
[2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate
CID 14236877
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
9-[3-[4-[1-[4-[3-(6-aminopurin-9-yl)propoxy]phenyl]-2,2-diphenylethenyl]phenoxy]propyl]purin-6-amine
CID 102026182
[(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate
CID 42614942
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
[(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate
CID 10097063
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
3-(6-aminopurin-9-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 146107577
5-[(6-aminopurin-9-yl)methyl]thiophene-2-carboxylic acid
CID 63377975

Frequently Asked Questions

What is the IUPAC name of 4-(6-aminopurin-9-yl)but-2-ynyl benzoate?
The IUPAC name of 4-(6-aminopurin-9-yl)but-2-ynyl benzoate (CID 10335357) is 4-(6-aminopurin-9-yl)but-2-ynyl benzoate.
What is the SMILES notation for 4-(6-aminopurin-9-yl)but-2-ynyl benzoate?
The canonical SMILES for 4-(6-aminopurin-9-yl)but-2-ynyl benzoate is Nc1ncnc2c1ncn2CC#CCOC(=O)c1ccccc1.
What is the InChIKey of 4-(6-aminopurin-9-yl)but-2-ynyl benzoate?
The InChIKey is ZNJFFHQUJHMUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c17-14-13-15(19-10-18-14)21(11-20-13)8-4-5-9-23-16(22)12-6-2-1-3-7-12/h1-3,6-7,10-11H,8-9H2,(H2,17,18,19).
What are the key properties of 4-(6-aminopurin-9-yl)but-2-ynyl benzoate?
4-(6-aminopurin-9-yl)but-2-ynyl benzoate has a molecular weight of 307.31 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminopurin-9-yl)but-2-ynyl benzoate is sourced from PubChem (CID 10335357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).