6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine

C18H19ClN4O2 — CID 100985058

IUPAC6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine
SMILESClc1ncnc2c1ncn2[C@H]1CCO[C@H]1CCOCc1ccccc1
InChIInChI=1S/C18H19ClN4O2/c19-17-16-18(21-11-20-17)23(12-22-16)14-6-9-25-15(14)7-8-24-10-13-4-2-1-3-5-13/h1-5,11-12,14-15H,6-10H2/t14-,15-/m0/s1
InChIKeyOMSQMOLZFVKYBM-GJZGRUSLSA-N
MW358.83 g/mol
LogP3.42
Rot. Bonds6

About 6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine

6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine (PubChem CID 100985058) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is 6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine.

Molecular Properties

Compound Name6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine
PubChem CID100985058
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine
SMILESClc1ncnc2c1ncn2[C@H]1CCO[C@H]1CCOCc1ccccc1
InChIInChI=1S/C18H19ClN4O2/c19-17-16-18(21-11-20-17)23(12-22-16)14-6-9-25-15(14)7-8-24-10-13-4-2-1-3-5-13/h1-5,11-12,14-15H,6-10H2/t14-,15-/m0/s1
InChIKeyOMSQMOLZFVKYBM-GJZGRUSLSA-N
XLogP3.42
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[2-[(2S,3R)-3-(6-chloropurin-9-yl)oxolan-2-yl]ethoxy]-diphenylsilane
CID 134835032
2-[(2S,3R)-3-(6-chloropurin-9-yl)oxolan-2-yl]ethanol
CID 102417514
6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine
CID 102580954
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 25260175
6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine
CID 10697235
9-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purin-6-amine
CID 10042585
6-chloro-9-[(1S,2R,4S,5R,6R)-8,8-dimethyl-5-(phenylmethoxymethyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]purine
CID 10550395
9-[(3R,4S)-4-phenylmethoxyoxolan-3-yl]purin-6-amine
CID 10638769
[(3S)-3-[(6-chloropurin-9-yl)methoxy]-5-phenylmethoxypentyl] 2,2-dimethylpropanoate
CID 22214968
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
(1S,2S,3S,5S)-5-(6-aminopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 10837060
9-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]purin-6-amine
CID 11570129

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine?
The IUPAC name of 6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine (CID 100985058) is 6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine.
What is the SMILES notation for 6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine?
The canonical SMILES for 6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine is Clc1ncnc2c1ncn2[C@H]1CCO[C@H]1CCOCc1ccccc1.
What is the InChIKey of 6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine?
The InChIKey is OMSQMOLZFVKYBM-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c19-17-16-18(21-11-20-17)23(12-22-16)14-6-9-25-15(14)7-8-24-10-13-4-2-1-3-5-13/h1-5,11-12,14-15H,6-10H2/t14-,15-/m0/s1.
What are the key properties of 6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine?
6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine has a molecular weight of 358.83 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine is sourced from PubChem (CID 100985058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).