[2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate

C14H18ClN5O4 — CID 10155164

IUPAC[2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate
SMILESCC(=O)OCC(CCn1cnc2c(Cl)nc(N)nc21)COC(C)=O
InChIInChI=1S/C14H18ClN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19)
InChIKeyKXPSHSVVYGZKAV-UHFFFAOYSA-N
MW355.78 g/mol
LogP1.19
Rot. Bonds7

About [2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate

[2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate (PubChem CID 10155164) has the molecular formula C14H18ClN5O4 and a molecular weight of 355.78 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate
PubChem CID10155164
Molecular FormulaC14H18ClN5O4
Molecular Weight355.78 g/mol
Exact Mass355.10
IUPAC Name[2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate
SMILESCC(=O)OCC(CCn1cnc2c(Cl)nc(N)nc21)COC(C)=O
InChIInChI=1S/C14H18ClN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19)
InChIKeyKXPSHSVVYGZKAV-UHFFFAOYSA-N
XLogP1.19
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Famciclovir
CID 3324
Desacetyl Famciclovir
CID 10039252
4-(2-Aminopurin-9-yl)-2-(propanoyloxymethyl)butyl propanoate
CID 480269
1,3-Dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate
CID 9949313
2-(2-(2-Amino-6-chloro-9H-purin-9-yl)ethyl)propane-1,3-diol
CID 11425738
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 2-(6-chloropurin-9-yl)acetate
CID 233886
2-[(6-Chloro-2-iodo-purin-9-yl)methoxy]ethyl acetate
CID 3011670

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate (CID 10155164) is [2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate is CC(=O)OCC(CCn1cnc2c(Cl)nc(N)nc21)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate?
The InChIKey is KXPSHSVVYGZKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19).
What are the key properties of [2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate?
[2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate has a molecular weight of 355.78 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate is sourced from PubChem (CID 10155164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).