4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate

C16H13N5O3 — CID 135524551

IUPAC4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate
SMILESNc1nc2c(ncn2CC#CCOC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H13N5O3/c17-16-19-13-12(14(22)20-16)18-10-21(13)8-4-5-9-24-15(23)11-6-2-1-3-7-11/h1-3,6-7,10H,8-9H2,(H3,17,19,20,22)
InChIKeyZWWBJEDZEACIEM-UHFFFAOYSA-N
MW323.31 g/mol
LogP0.56
Rot. Bonds3

About 4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate

4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate (PubChem CID 135524551) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate.

Molecular Properties

Compound Name4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate
PubChem CID135524551
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate
SMILESNc1nc2c(ncn2CC#CCOC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H13N5O3/c17-16-19-13-12(14(22)20-16)18-10-21(13)8-4-5-9-24-15(23)11-6-2-1-3-7-11/h1-3,6-7,10H,8-9H2,(H3,17,19,20,22)
InChIKeyZWWBJEDZEACIEM-UHFFFAOYSA-N
XLogP0.56
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(6-aminopurin-9-yl)but-2-ynyl benzoate
CID 10335357
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379
4-[3-(2-amino-6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid
CID 135515441
[(1S,4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-benzoyloxycyclohex-2-en-1-yl]methyl benzoate
CID 135528120
2-amino-9-[(2-hydroxy-1-phenylethoxy)methyl]-1H-purin-6-one
CID 135749846
2-amino-9-[[(1R)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135509415
2-amino-9-[[(1S)-2-hydroxy-1-phenylethoxy]methyl]-1H-purin-6-one
CID 135407739
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-[12-(2-amino-6-oxo-1H-purin-9-yl)dodeca-5,7-diynyl]-1H-purin-6-one
CID 136682581
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137248540
2-amino-9-[4-phenylmethoxy-3-(phenylmethoxymethyl)butyl]-1H-purin-6-one
CID 135671403

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate?
The IUPAC name of 4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate (CID 135524551) is 4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate.
What is the SMILES notation for 4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate?
The canonical SMILES for 4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate is Nc1nc2c(ncn2CC#CCOC(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate?
The InChIKey is ZWWBJEDZEACIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c17-16-19-13-12(14(22)20-16)18-10-21(13)8-4-5-9-24-15(23)11-6-2-1-3-7-11/h1-3,6-7,10H,8-9H2,(H3,17,19,20,22).
What are the key properties of 4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate?
4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate has a molecular weight of 323.31 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-oxo-1H-purin-9-yl)but-2-ynyl benzoate is sourced from PubChem (CID 135524551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).