6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine

C18H17ClN4O — CID 102580954

IUPAC6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine
SMILESClc1ncnc2c1ncn2[C@H]1CC=C(COCc2ccccc2)C1
InChIInChI=1S/C18H17ClN4O/c19-17-16-18(21-11-20-17)23(12-22-16)15-7-6-14(8-15)10-24-9-13-4-2-1-3-5-13/h1-6,11-12,15H,7-10H2/t15-/m0/s1
InChIKeyYSXZSRGQKPNCAW-HNNXBMFYSA-N
MW340.81 g/mol
LogP3.96
Rot. Bonds5

About 6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine

6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine (PubChem CID 102580954) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine.

Molecular Properties

Compound Name6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine
PubChem CID102580954
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine
SMILESClc1ncnc2c1ncn2[C@H]1CC=C(COCc2ccccc2)C1
InChIInChI=1S/C18H17ClN4O/c19-17-16-18(21-11-20-17)23(12-22-16)15-7-6-14(8-15)10-24-9-13-4-2-1-3-5-13/h1-6,11-12,15H,7-10H2/t15-/m0/s1
InChIKeyYSXZSRGQKPNCAW-HNNXBMFYSA-N
XLogP3.96
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-9-[(2S,3S)-2-(2-phenylmethoxyethyl)oxolan-3-yl]purine
CID 100985058
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
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
(4R)-4-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87802918
6-chloro-9-(3-methylcyclopentyl)purine
CID 171628994
9-[(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl]-2,6-dichloropurine
CID 10603737
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
6-chloro-9-(1-phenylpropan-2-yl)purine
CID 21152107
9-[(3aR,6S,6aS)-5-chloro-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-amine
CID 51003214
[(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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine?
The IUPAC name of 6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine (CID 102580954) is 6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine.
What is the SMILES notation for 6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine?
The canonical SMILES for 6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine is Clc1ncnc2c1ncn2[C@H]1CC=C(COCc2ccccc2)C1.
What is the InChIKey of 6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine?
The InChIKey is YSXZSRGQKPNCAW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c19-17-16-18(21-11-20-17)23(12-22-16)15-7-6-14(8-15)10-24-9-13-4-2-1-3-5-13/h1-6,11-12,15H,7-10H2/t15-/m0/s1.
What are the key properties of 6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine?
6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine has a molecular weight of 340.81 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(1S)-3-(phenylmethoxymethyl)cyclopent-3-en-1-yl]purine is sourced from PubChem (CID 102580954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).