[(1S)-1-(6-chloropurin-9-yl)ethyl] 2-methylpropanoate

C11H13ClN4O2 — CID 134969454

IUPAC[(1S)-1-(6-chloropurin-9-yl)ethyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H](C)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C11H13ClN4O2/c1-6(2)11(17)18-7(3)16-5-15-8-9(12)13-4-14-10(8)16/h4-7H,1-3H3/t7-/m0/s1
InChIKeyKSXRFZUBZIUNLM-ZETCQYMHSA-N
MW268.70 g/mol
LogP2.20
Rot. Bonds3

About [(1S)-1-(6-chloropurin-9-yl)ethyl] 2-methylpropanoate

[(1S)-1-(6-chloropurin-9-yl)ethyl] 2-methylpropanoate (PubChem CID 134969454) has the molecular formula C11H13ClN4O2 and a molecular weight of 268.70 g/mol. Its IUPAC name is [(1S)-1-(6-chloropurin-9-yl)ethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S)-1-(6-chloropurin-9-yl)ethyl] 2-methylpropanoate
PubChem CID134969454
Molecular FormulaC11H13ClN4O2
Molecular Weight268.70 g/mol
Exact Mass268.07
IUPAC Name[(1S)-1-(6-chloropurin-9-yl)ethyl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H](C)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C11H13ClN4O2/c1-6(2)11(17)18-7(3)16-5-15-8-9(12)13-4-14-10(8)16/h4-7H,1-3H3/t7-/m0/s1
InChIKeyKSXRFZUBZIUNLM-ZETCQYMHSA-N
XLogP2.20
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-Ethoxy-9-ethyladenine
CID 11805896
6-chloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine
CID 97740
2,6-Dichloro-9-(tetrahydro-2H-pyran-2-yl)-9H-purine
CID 270265
2-Amino-6-chloro-9H-purine-9-acetic acid
CID 4192833
1,3-Dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate
CID 9949313
6-Chloro famciclovir
CID 10155164
2-((2,6-Dichloro-9H-purin-9-yl)methoxy)ethyl acetate
CID 387666
2,2-Dimethyl-propionic acid 3-(2-chloro-6-methylaminopurin-9-YL)-2-(2,2-dimethyl-propionyloxymethyl)-propyl ester
CID 10071919
Ethyl 2,6-dichloro-9H-purine-9-acetate
CID 58102459
Ethyl 2-(2,6-dichloropurin-7-yl)acetate
CID 86302595
9-((2-Acetoxyethoxy)methyl)-6-chloropurine
CID 512655
Ethyl adenine-9-acetate
CID 688302

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(6-chloropurin-9-yl)ethyl] 2-methylpropanoate?
The IUPAC name of [(1S)-1-(6-chloropurin-9-yl)ethyl] 2-methylpropanoate (CID 134969454) is [(1S)-1-(6-chloropurin-9-yl)ethyl] 2-methylpropanoate.
What is the SMILES notation for [(1S)-1-(6-chloropurin-9-yl)ethyl] 2-methylpropanoate?
The canonical SMILES for [(1S)-1-(6-chloropurin-9-yl)ethyl] 2-methylpropanoate is CC(C)C(=O)O[C@@H](C)n1cnc2c(Cl)ncnc21.
What is the InChIKey of [(1S)-1-(6-chloropurin-9-yl)ethyl] 2-methylpropanoate?
The InChIKey is KSXRFZUBZIUNLM-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13ClN4O2/c1-6(2)11(17)18-7(3)16-5-15-8-9(12)13-4-14-10(8)16/h4-7H,1-3H3/t7-/m0/s1.
What are the key properties of [(1S)-1-(6-chloropurin-9-yl)ethyl] 2-methylpropanoate?
[(1S)-1-(6-chloropurin-9-yl)ethyl] 2-methylpropanoate has a molecular weight of 268.70 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(6-chloropurin-9-yl)ethyl] 2-methylpropanoate is sourced from PubChem (CID 134969454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).