[3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate

C27H26IN5O4 — CID 139922913

IUPAC[3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate
SMILESNc1nc(I)c2ncn(C3CCCC(COC(=O)c4ccccc4)C3COC(=O)c3ccccc3)c2n1
InChIInChI=1S/C27H26IN5O4/c28-23-22-24(32-27(29)31-23)33(16-30-22)21-13-7-12-19(14-36-25(34)17-8-3-1-4-9-17)20(21)15-37-26(35)18-10-5-2-6-11-18/h1-6,8-11,16,19-21H,7,12-15H2,(H2,29,31,32)
InChIKeyXVTUNNIEKSUMHJ-UHFFFAOYSA-N
MW611.44 g/mol
LogP4.68
Rot. Bonds7

About [3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate

[3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate (PubChem CID 139922913) has the molecular formula C27H26IN5O4 and a molecular weight of 611.44 g/mol. Its IUPAC name is [3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate.

Molecular Properties

Compound Name[3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate
PubChem CID139922913
Molecular FormulaC27H26IN5O4
Molecular Weight611.44 g/mol
Exact Mass611.10
IUPAC Name[3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate
SMILESNc1nc(I)c2ncn(C3CCCC(COC(=O)c4ccccc4)C3COC(=O)c3ccccc3)c2n1
InChIInChI=1S/C27H26IN5O4/c28-23-22-24(32-27(29)31-23)33(16-30-22)21-13-7-12-19(14-36-25(34)17-8-3-1-4-9-17)20(21)15-37-26(35)18-10-5-2-6-11-18/h1-6,8-11,16,19-21H,7,12-15H2,(H2,29,31,32)
InChIKeyXVTUNNIEKSUMHJ-UHFFFAOYSA-N
XLogP4.68
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate
CID 139922935
[(1S,2R,3R)-3-(2-amino-6-iodopurin-9-yl)-2-[(2-methylbenzoyl)oxymethyl]cyclobutyl]methyl 2-methylbenzoate
CID 139922916
[3-[2-amino-6-(2-methoxyethoxy)purin-9-yl]-2-(benzoyloxymethyl)cyclobutyl]methyl benzoate
CID 139922933
[2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate
CID 58444213
[2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate
CID 54004815
[(2S,4S)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10022365
[(2S,4R)-4-(2-amino-6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methyl benzoate
CID 10068086
[5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate
CID 11222561
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
[(1R,2S,4R)-2-(hydroxymethyl)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]cyclobutyl]methyl benzoate
CID 136884017
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
[(1R,2R)-2-(2-amino-6-chloropurin-9-yl)cyclopentyl]methanol
CID 139633326

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate?
The IUPAC name of [3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate (CID 139922913) is [3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate.
What is the SMILES notation for [3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate?
The canonical SMILES for [3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate is Nc1nc(I)c2ncn(C3CCCC(COC(=O)c4ccccc4)C3COC(=O)c3ccccc3)c2n1.
What is the InChIKey of [3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate?
The InChIKey is XVTUNNIEKSUMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26IN5O4/c28-23-22-24(32-27(29)31-23)33(16-30-22)21-13-7-12-19(14-36-25(34)17-8-3-1-4-9-17)20(21)15-37-26(35)18-10-5-2-6-11-18/h1-6,8-11,16,19-21H,7,12-15H2,(H2,29,31,32).
What are the key properties of [3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate?
[3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate has a molecular weight of 611.44 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate is sourced from PubChem (CID 139922913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).