ethyl 4-(2-amino-6-chloropurin-9-yl)-2-fluorobutanoate

C11H13ClFN5O2 — CID 54393076

IUPACethyl 4-(2-amino-6-chloropurin-9-yl)-2-fluorobutanoate
SMILESCCOC(=O)C(F)CCn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C11H13ClFN5O2/c1-2-20-10(19)6(13)3-4-18-5-15-7-8(12)16-11(14)17-9(7)18/h5-6H,2-4H2,1H3,(H2,14,16,17)
InChIKeyVIAOXBGMRXOJTL-UHFFFAOYSA-N
MW301.71 g/mol
LogP1.35
Rot. Bonds5

About ethyl 4-(2-amino-6-chloropurin-9-yl)-2-fluorobutanoate

ethyl 4-(2-amino-6-chloropurin-9-yl)-2-fluorobutanoate (PubChem CID 54393076) has the molecular formula C11H13ClFN5O2 and a molecular weight of 301.71 g/mol. Its IUPAC name is ethyl 4-(2-amino-6-chloropurin-9-yl)-2-fluorobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-6-chloropurin-9-yl)-2-fluorobutanoate
PubChem CID54393076
Molecular FormulaC11H13ClFN5O2
Molecular Weight301.71 g/mol
Exact Mass301.07
IUPAC Nameethyl 4-(2-amino-6-chloropurin-9-yl)-2-fluorobutanoate
SMILESCCOC(=O)C(F)CCn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C11H13ClFN5O2/c1-2-20-10(19)6(13)3-4-18-5-15-7-8(12)16-11(14)17-9(7)18/h5-6H,2-4H2,1H3,(H2,14,16,17)
InChIKeyVIAOXBGMRXOJTL-UHFFFAOYSA-N
XLogP1.35
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-6-chloropurin-9-yl)-2-fluorobutanoate?
The IUPAC name of ethyl 4-(2-amino-6-chloropurin-9-yl)-2-fluorobutanoate (CID 54393076) is ethyl 4-(2-amino-6-chloropurin-9-yl)-2-fluorobutanoate.
What is the SMILES notation for ethyl 4-(2-amino-6-chloropurin-9-yl)-2-fluorobutanoate?
The canonical SMILES for ethyl 4-(2-amino-6-chloropurin-9-yl)-2-fluorobutanoate is CCOC(=O)C(F)CCn1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of ethyl 4-(2-amino-6-chloropurin-9-yl)-2-fluorobutanoate?
The InChIKey is VIAOXBGMRXOJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN5O2/c1-2-20-10(19)6(13)3-4-18-5-15-7-8(12)16-11(14)17-9(7)18/h5-6H,2-4H2,1H3,(H2,14,16,17).
What are the key properties of ethyl 4-(2-amino-6-chloropurin-9-yl)-2-fluorobutanoate?
ethyl 4-(2-amino-6-chloropurin-9-yl)-2-fluorobutanoate has a molecular weight of 301.71 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-6-chloropurin-9-yl)-2-fluorobutanoate is sourced from PubChem (CID 54393076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).