[2-(acetyloxymethyl)-3-(2-amino-6,8-dichloropurin-9-yl)cyclobutyl]methyl acetate

C15H17Cl2N5O4 — CID 87389403

IUPAC[2-(acetyloxymethyl)-3-(2-amino-6,8-dichloropurin-9-yl)cyclobutyl]methyl acetate
SMILESCC(=O)OCC1CC(n2c(Cl)nc3c(Cl)nc(N)nc32)C1COC(C)=O
InChIInChI=1S/C15H17Cl2N5O4/c1-6(23)25-4-8-3-10(9(8)5-26-7(2)24)22-13-11(19-14(22)17)12(16)20-15(18)21-13/h8-10H,3-5H2,1-2H3,(H2,18,20,21)
InChIKeyGZLKLCQTHUBDHO-UHFFFAOYSA-N
MW402.24 g/mol
LogP2.02
Rot. Bonds5

About [2-(acetyloxymethyl)-3-(2-amino-6,8-dichloropurin-9-yl)cyclobutyl]methyl acetate

[2-(acetyloxymethyl)-3-(2-amino-6,8-dichloropurin-9-yl)cyclobutyl]methyl acetate (PubChem CID 87389403) has the molecular formula C15H17Cl2N5O4 and a molecular weight of 402.24 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-3-(2-amino-6,8-dichloropurin-9-yl)cyclobutyl]methyl acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-3-(2-amino-6,8-dichloropurin-9-yl)cyclobutyl]methyl acetate
PubChem CID87389403
Molecular FormulaC15H17Cl2N5O4
Molecular Weight402.24 g/mol
Exact Mass401.07
IUPAC Name[2-(acetyloxymethyl)-3-(2-amino-6,8-dichloropurin-9-yl)cyclobutyl]methyl acetate
SMILESCC(=O)OCC1CC(n2c(Cl)nc3c(Cl)nc(N)nc32)C1COC(C)=O
InChIInChI=1S/C15H17Cl2N5O4/c1-6(23)25-4-8-3-10(9(8)5-26-7(2)24)22-13-11(19-14(22)17)12(16)20-15(18)21-13/h8-10H,3-5H2,1-2H3,(H2,18,20,21)
InChIKeyGZLKLCQTHUBDHO-UHFFFAOYSA-N
XLogP2.02
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-3-(2-amino-6,8-dichloropurin-9-yl)cyclobutyl]methyl acetate?
The IUPAC name of [2-(acetyloxymethyl)-3-(2-amino-6,8-dichloropurin-9-yl)cyclobutyl]methyl acetate (CID 87389403) is [2-(acetyloxymethyl)-3-(2-amino-6,8-dichloropurin-9-yl)cyclobutyl]methyl acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-3-(2-amino-6,8-dichloropurin-9-yl)cyclobutyl]methyl acetate?
The canonical SMILES for [2-(acetyloxymethyl)-3-(2-amino-6,8-dichloropurin-9-yl)cyclobutyl]methyl acetate is CC(=O)OCC1CC(n2c(Cl)nc3c(Cl)nc(N)nc32)C1COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-3-(2-amino-6,8-dichloropurin-9-yl)cyclobutyl]methyl acetate?
The InChIKey is GZLKLCQTHUBDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N5O4/c1-6(23)25-4-8-3-10(9(8)5-26-7(2)24)22-13-11(19-14(22)17)12(16)20-15(18)21-13/h8-10H,3-5H2,1-2H3,(H2,18,20,21).
What are the key properties of [2-(acetyloxymethyl)-3-(2-amino-6,8-dichloropurin-9-yl)cyclobutyl]methyl acetate?
[2-(acetyloxymethyl)-3-(2-amino-6,8-dichloropurin-9-yl)cyclobutyl]methyl acetate has a molecular weight of 402.24 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-3-(2-amino-6,8-dichloropurin-9-yl)cyclobutyl]methyl acetate is sourced from PubChem (CID 87389403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).