ethyl 2-(2,6-dichloropurin-9-yl)acetate

C9H8Cl2N4O2 — CID 58102459

IUPACethyl 2-(2,6-dichloropurin-9-yl)acetate
SMILESCCOC(=O)Cn1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C9H8Cl2N4O2/c1-2-17-5(16)3-15-4-12-6-7(10)13-9(11)14-8(6)15/h4H,2-3H2,1H3
InChIKeyCTFNNRKKJAICKH-UHFFFAOYSA-N
MW275.10 g/mol
LogP1.70
Rot. Bonds3

About ethyl 2-(2,6-dichloropurin-9-yl)acetate

ethyl 2-(2,6-dichloropurin-9-yl)acetate (PubChem CID 58102459) has the molecular formula C9H8Cl2N4O2 and a molecular weight of 275.10 g/mol. Its IUPAC name is ethyl 2-(2,6-dichloropurin-9-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,6-dichloropurin-9-yl)acetate
PubChem CID58102459
Molecular FormulaC9H8Cl2N4O2
Molecular Weight275.10 g/mol
Exact Mass274.00
IUPAC Nameethyl 2-(2,6-dichloropurin-9-yl)acetate
SMILESCCOC(=O)Cn1cnc2c(Cl)nc(Cl)nc21
InChIInChI=1S/C9H8Cl2N4O2/c1-2-17-5(16)3-15-4-12-6-7(10)13-9(11)14-8(6)15/h4H,2-3H2,1H3
InChIKeyCTFNNRKKJAICKH-UHFFFAOYSA-N
XLogP1.70
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Amino-6-chloro-9H-purine-9-acetic acid
CID 4192833
2-Amino-6-chloro-9-[2-(phosphonomethoxy)ethyl]purine
CID 472209
6-Chloro famciclovir
CID 10155164
2-((2,6-Dichloro-9H-purin-9-yl)methoxy)ethyl acetate
CID 387666
Ethyl 2-(2,6-dichloropurin-7-yl)acetate
CID 86302595
9-((2-Acetoxyethoxy)methyl)-6-chloropurine
CID 512655
Ethyl adenine-9-acetate
CID 688302
2,6-dichloro-9-(propan-2-yl)-9H-purine
CID 11218490
2-(6-amino-9H-purin-9-yl)propanoic acid
CID 14216893
Ethyl 2-(6-chloropurin-9-yl)acetate
CID 233886
ethyl 2-((9H-purin-6-yl)amino)acetate
CID 519183
2-[(6-Chloro-2-iodo-purin-9-yl)methoxy]ethyl acetate
CID 3011670

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6-dichloropurin-9-yl)acetate?
The IUPAC name of ethyl 2-(2,6-dichloropurin-9-yl)acetate (CID 58102459) is ethyl 2-(2,6-dichloropurin-9-yl)acetate.
What is the SMILES notation for ethyl 2-(2,6-dichloropurin-9-yl)acetate?
The canonical SMILES for ethyl 2-(2,6-dichloropurin-9-yl)acetate is CCOC(=O)Cn1cnc2c(Cl)nc(Cl)nc21.
What is the InChIKey of ethyl 2-(2,6-dichloropurin-9-yl)acetate?
The InChIKey is CTFNNRKKJAICKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N4O2/c1-2-17-5(16)3-15-4-12-6-7(10)13-9(11)14-8(6)15/h4H,2-3H2,1H3.
What are the key properties of ethyl 2-(2,6-dichloropurin-9-yl)acetate?
ethyl 2-(2,6-dichloropurin-9-yl)acetate has a molecular weight of 275.10 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-dichloropurin-9-yl)acetate is sourced from PubChem (CID 58102459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).