[5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate

C17H16ClN5O3 — CID 11222561

IUPAC[5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate
SMILESNc1nc(Cl)c2ncn(C3CC(COC(=O)c4ccccc4)CO3)c2n1
InChIInChI=1S/C17H16ClN5O3/c18-14-13-15(22-17(19)21-14)23(9-20-13)12-6-10(7-25-12)8-26-16(24)11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2,(H2,19,21,22)
InChIKeyKJGMXDGGLSECNX-UHFFFAOYSA-N
MW373.80 g/mol
LogP2.45
Rot. Bonds4

About [5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate

[5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate (PubChem CID 11222561) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is [5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate
PubChem CID11222561
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name[5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate
SMILESNc1nc(Cl)c2ncn(C3CC(COC(=O)c4ccccc4)CO3)c2n1
InChIInChI=1S/C17H16ClN5O3/c18-14-13-15(22-17(19)21-14)23(9-20-13)12-6-10(7-25-12)8-26-16(24)11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2,(H2,19,21,22)
InChIKeyKJGMXDGGLSECNX-UHFFFAOYSA-N
XLogP2.45
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
[(2R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 173469042
[(2R,3R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 14016765
[(2S,3R,4R,5R)-4-acetyloxy-5-(2-amino-6-chloropurin-9-yl)-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
CID 118465846
[2-[(2-amino-6-chloropurin-9-yl)methyl]cyclohexyl]methyl benzoate
CID 54004815
[2-(benzoyloxymethyl)-3-(2,6-dichloropurin-9-yl)cyclobutyl]methyl benzoate
CID 58444213
[(3R,4R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 89394800
[4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate
CID 139922935
[(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 134349072
[(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91338447
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate?
The IUPAC name of [5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate (CID 11222561) is [5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate.
What is the SMILES notation for [5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate?
The canonical SMILES for [5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate is Nc1nc(Cl)c2ncn(C3CC(COC(=O)c4ccccc4)CO3)c2n1.
What is the InChIKey of [5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate?
The InChIKey is KJGMXDGGLSECNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c18-14-13-15(22-17(19)21-14)23(9-20-13)12-6-10(7-25-12)8-26-16(24)11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2,(H2,19,21,22).
What are the key properties of [5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate?
[5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate has a molecular weight of 373.80 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-6-chloropurin-9-yl)oxolan-3-yl]methyl benzoate is sourced from PubChem (CID 11222561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).