9-[(Z)-1,2-dichloroethenyl]-6-phenylmethoxypurine

C14H10Cl2N4O — CID 134921449

IUPAC9-[(Z)-1,2-dichloroethenyl]-6-phenylmethoxypurine
SMILESCl/C=C(\Cl)n1cnc2c(OCc3ccccc3)ncnc21
InChIInChI=1S/C14H10Cl2N4O/c15-6-11(16)20-9-19-12-13(20)17-8-18-14(12)21-7-10-4-2-1-3-5-10/h1-6,8-9H,7H2/b11-6+
InChIKeyZHLHCYSUCZWRIY-IZZDOVSWSA-N
MW321.17 g/mol
LogP3.64
Rot. Bonds4

About 9-[(Z)-1,2-dichloroethenyl]-6-phenylmethoxypurine

9-[(Z)-1,2-dichloroethenyl]-6-phenylmethoxypurine (PubChem CID 134921449) has the molecular formula C14H10Cl2N4O and a molecular weight of 321.17 g/mol. Its IUPAC name is 9-[(Z)-1,2-dichloroethenyl]-6-phenylmethoxypurine.

Molecular Properties

Compound Name9-[(Z)-1,2-dichloroethenyl]-6-phenylmethoxypurine
PubChem CID134921449
Molecular FormulaC14H10Cl2N4O
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name9-[(Z)-1,2-dichloroethenyl]-6-phenylmethoxypurine
SMILESCl/C=C(\Cl)n1cnc2c(OCc3ccccc3)ncnc21
InChIInChI=1S/C14H10Cl2N4O/c15-6-11(16)20-9-19-12-13(20)17-8-18-14(12)21-7-10-4-2-1-3-5-10/h1-6,8-9H,7H2/b11-6+
InChIKeyZHLHCYSUCZWRIY-IZZDOVSWSA-N
XLogP3.64
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(Z)-1,2-dichloroethenyl]-6-phenylmethoxypurine?
The IUPAC name of 9-[(Z)-1,2-dichloroethenyl]-6-phenylmethoxypurine (CID 134921449) is 9-[(Z)-1,2-dichloroethenyl]-6-phenylmethoxypurine.
What is the SMILES notation for 9-[(Z)-1,2-dichloroethenyl]-6-phenylmethoxypurine?
The canonical SMILES for 9-[(Z)-1,2-dichloroethenyl]-6-phenylmethoxypurine is Cl/C=C(\Cl)n1cnc2c(OCc3ccccc3)ncnc21.
What is the InChIKey of 9-[(Z)-1,2-dichloroethenyl]-6-phenylmethoxypurine?
The InChIKey is ZHLHCYSUCZWRIY-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H10Cl2N4O/c15-6-11(16)20-9-19-12-13(20)17-8-18-14(12)21-7-10-4-2-1-3-5-10/h1-6,8-9H,7H2/b11-6+.
What are the key properties of 9-[(Z)-1,2-dichloroethenyl]-6-phenylmethoxypurine?
9-[(Z)-1,2-dichloroethenyl]-6-phenylmethoxypurine has a molecular weight of 321.17 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-1,2-dichloroethenyl]-6-phenylmethoxypurine is sourced from PubChem (CID 134921449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).