[2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate

C14H19N5O4 — CID 3324

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IUPAC[2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate
SMILESCC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O
InChIInChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)
InChIKeyGGXKWVWZWMLJEH-UHFFFAOYSA-N
MW321.34 g/mol
LogP0.54
Rot. Bonds7

About [2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate

[2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate (PubChem CID 3324) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate
PubChem CID3324
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name[2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate
SMILESCC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O
InChIInChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)
InChIKeyGGXKWVWZWMLJEH-UHFFFAOYSA-N
XLogP0.54
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-Deoxypenciclovir
CID 128517
Rociclovir
CID 65905
4-(2-Aminopurin-9-yl)-2-(propanoyloxymethyl)butyl propanoate
CID 480269
Desacetyl Famciclovir
CID 10039252
9-(2-(2,2-Dimethyl-1,3-dioxan-5-yl)ethyl)-9H-purin-2-amine
CID 10956797
2-Amino-9-(3-hydroxymethyl-4-methoxycarbonyloxybut-1-yl)purine
CID 13883192
2-Amino-9-(4-butyryloxy-3-hydroxymethylbut-1-yl)purine
CID 13883193
[4-(2-Aminopurin-9-yl)-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 14541169
Detiviciclovir
CID 3025970
9-[2-(2-Hydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl)ethyl]purin-2-amine
CID 14541170
2,2-Dimethyl-propionic acid 3-(2-chloro-6-methylaminopurin-9-YL)-2-(2,2-dimethyl-propionyloxymethyl)-propyl ester
CID 10071919
3-(2-Aminopurin-9-yl)oxypropyl acetate
CID 22160549

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate (CID 3324) is [2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate is CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate?
The InChIKey is GGXKWVWZWMLJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18).
What are the key properties of [2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate?
[2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate has a molecular weight of 321.34 g/mol, XLogP of 0.54, 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-aminopurin-9-yl)butyl] acetate is sourced from PubChem (CID 3324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).