ethyl 2-chloro-7H-purine-6-carboxylate

C8H7ClN4O2 — CID 14642256

IUPACethyl 2-chloro-7H-purine-6-carboxylate
SMILESCCOC(=O)c1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C8H7ClN4O2/c1-2-15-7(14)5-4-6(11-3-10-4)13-8(9)12-5/h3H,2H2,1H3,(H,10,11,12,13)
InChIKeyFSKWJBFZIWLIRY-UHFFFAOYSA-N
MW226.62 g/mol
LogP1.18
Rot. Bonds2

About ethyl 2-chloro-7H-purine-6-carboxylate

ethyl 2-chloro-7H-purine-6-carboxylate (PubChem CID 14642256) has the molecular formula C8H7ClN4O2 and a molecular weight of 226.62 g/mol. Its IUPAC name is ethyl 2-chloro-7H-purine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-7H-purine-6-carboxylate
PubChem CID14642256
Molecular FormulaC8H7ClN4O2
Molecular Weight226.62 g/mol
Exact Mass226.03
IUPAC Nameethyl 2-chloro-7H-purine-6-carboxylate
SMILESCCOC(=O)c1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C8H7ClN4O2/c1-2-15-7(14)5-4-6(11-3-10-4)13-8(9)12-5/h3H,2H2,1H3,(H,10,11,12,13)
InChIKeyFSKWJBFZIWLIRY-UHFFFAOYSA-N
XLogP1.18
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-7H-purine-6-carboxylate?
The IUPAC name of ethyl 2-chloro-7H-purine-6-carboxylate (CID 14642256) is ethyl 2-chloro-7H-purine-6-carboxylate.
What is the SMILES notation for ethyl 2-chloro-7H-purine-6-carboxylate?
The canonical SMILES for ethyl 2-chloro-7H-purine-6-carboxylate is CCOC(=O)c1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of ethyl 2-chloro-7H-purine-6-carboxylate?
The InChIKey is FSKWJBFZIWLIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O2/c1-2-15-7(14)5-4-6(11-3-10-4)13-8(9)12-5/h3H,2H2,1H3,(H,10,11,12,13).
What are the key properties of ethyl 2-chloro-7H-purine-6-carboxylate?
ethyl 2-chloro-7H-purine-6-carboxylate has a molecular weight of 226.62 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-7H-purine-6-carboxylate is sourced from PubChem (CID 14642256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).