[(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate

C25H30N4O4 — CID 58681831

IUPAC[(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate
SMILESCc1ncnc2c1ncn2[C@H]1C[C@@H](COC2CCCCO2)[C@@H](COC(=O)c2ccccc2)C1
InChIInChI=1S/C25H30N4O4/c1-17-23-24(27-15-26-17)29(16-28-23)21-11-19(13-32-22-9-5-6-10-31-22)20(12-21)14-33-25(30)18-7-3-2-4-8-18/h2-4,7-8,15-16,19-22H,5-6,9-14H2,1H3/t19-,20+,21-,22?/m0/s1
InChIKeyIGWLMKVOMFRMLA-FFSRPXEDSA-N
MW450.54 g/mol
LogP4.10
Rot. Bonds7

About [(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate

[(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate (PubChem CID 58681831) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is [(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate
PubChem CID58681831
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name[(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate
SMILESCc1ncnc2c1ncn2[C@H]1C[C@@H](COC2CCCCO2)[C@@H](COC(=O)c2ccccc2)C1
InChIInChI=1S/C25H30N4O4/c1-17-23-24(27-15-26-17)29(16-28-23)21-11-19(13-32-22-9-5-6-10-31-22)20(12-21)14-33-25(30)18-7-3-2-4-8-18/h2-4,7-8,15-16,19-22H,5-6,9-14H2,1H3/t19-,20+,21-,22?/m0/s1
InChIKeyIGWLMKVOMFRMLA-FFSRPXEDSA-N
XLogP4.10
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate with MolForge

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Related Compounds

[(2S,5R)-4-fluoro-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl benzoate
CID 143308708
[4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate
CID 139922935
[(2R,3R,5R)-2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl] benzoate
CID 58403785
[(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate
CID 10097063
[(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate
CID 57161599
[(2S,5R)-5-[6-(dibenzoylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 71130637
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
[(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 11326379
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-3-ol
CID 24866771
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115667
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate?
The IUPAC name of [(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate (CID 58681831) is [(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate.
What is the SMILES notation for [(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate?
The canonical SMILES for [(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate is Cc1ncnc2c1ncn2[C@H]1C[C@@H](COC2CCCCO2)[C@@H](COC(=O)c2ccccc2)C1.
What is the InChIKey of [(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate?
The InChIKey is IGWLMKVOMFRMLA-FFSRPXEDSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-17-23-24(27-15-26-17)29(16-28-23)21-11-19(13-32-22-9-5-6-10-31-22)20(12-21)14-33-25(30)18-7-3-2-4-8-18/h2-4,7-8,15-16,19-22H,5-6,9-14H2,1H3/t19-,20+,21-,22?/m0/s1.
What are the key properties of [(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate?
[(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate has a molecular weight of 450.54 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate is sourced from PubChem (CID 58681831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).