[2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate

C20H22ClN5O2 — CID 54004815

IUPAC[2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate
SMILESNc1nc(Cl)c2ncn(CC3CCCCC3COC(=O)c3ccccc3)c2n1
InChIInChI=1S/C20H22ClN5O2/c21-17-16-18(25-20(22)24-17)26(12-23-16)10-14-8-4-5-9-15(14)11-28-19(27)13-6-2-1-3-7-13/h1-3,6-7,12,14-15H,4-5,8-11H2,(H2,22,24,25)
InChIKeyKOCPMWMBXDENSE-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.73
Rot. Bonds5

About [2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate

[2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate (PubChem CID 54004815) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is [2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate.

Molecular Properties

Compound Name[2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate
PubChem CID54004815
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name[2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate
SMILESNc1nc(Cl)c2ncn(CC3CCCCC3COC(=O)c3ccccc3)c2n1
InChIInChI=1S/C20H22ClN5O2/c21-17-16-18(25-20(22)24-17)26(12-23-16)10-14-8-4-5-9-15(14)11-28-19(27)13-6-2-1-3-7-13/h1-3,6-7,12,14-15H,4-5,8-11H2,(H2,22,24,25)
InChIKeyKOCPMWMBXDENSE-UHFFFAOYSA-N
XLogP3.73
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(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
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
[(2R,3R)-2-[(2-amino-6-chloropurin-9-yl)methoxy]-3,4-dibenzoyloxybutyl] benzoate
CID 90213158
[3-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclohexyl]methyl benzoate
CID 139922913
[2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate
CID 58444213
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
[4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate
CID 139922935
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]cyclohexyl]methyl benzoate
CID 14552691
[(3R,4R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 89394800

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate?
The IUPAC name of [2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate (CID 54004815) is [2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate.
What is the SMILES notation for [2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate?
The canonical SMILES for [2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate is Nc1nc(Cl)c2ncn(CC3CCCCC3COC(=O)c3ccccc3)c2n1.
What is the InChIKey of [2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate?
The InChIKey is KOCPMWMBXDENSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c21-17-16-18(25-20(22)24-17)26(12-23-16)10-14-8-4-5-9-15(14)11-28-19(27)13-6-2-1-3-7-13/h1-3,6-7,12,14-15H,4-5,8-11H2,(H2,22,24,25).
What are the key properties of [2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate?
[2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate has a molecular weight of 399.88 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate is sourced from PubChem (CID 54004815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).