[2-(acetyloxymethyl)-4-(2-amino-8,9-dihydropurin-7-yl)butyl] acetate

C14H21N5O4 — CID 142680016

IUPAC[2-(acetyloxymethyl)-4-(2-amino-8,9-dihydropurin-7-yl)butyl] acetate
SMILESCC(=O)OCC(CCN1CNc2nc(N)ncc21)COC(C)=O
InChIInChI=1S/C14H21N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-13-12(19)5-16-14(15)18-13/h5,11H,3-4,6-8H2,1-2H3,(H3,15,16,17,18)
InChIKeyUWLWZCBKIJXKNQ-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.38
Rot. Bonds7

About [2-(acetyloxymethyl)-4-(2-amino-8,9-dihydropurin-7-yl)butyl] acetate

[2-(acetyloxymethyl)-4-(2-amino-8,9-dihydropurin-7-yl)butyl] acetate (PubChem CID 142680016) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-(2-amino-8,9-dihydropurin-7-yl)butyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-(2-amino-8,9-dihydropurin-7-yl)butyl] acetate
PubChem CID142680016
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name[2-(acetyloxymethyl)-4-(2-amino-8,9-dihydropurin-7-yl)butyl] acetate
SMILESCC(=O)OCC(CCN1CNc2nc(N)ncc21)COC(C)=O
InChIInChI=1S/C14H21N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-13-12(19)5-16-14(15)18-13/h5,11H,3-4,6-8H2,1-2H3,(H3,15,16,17,18)
InChIKeyUWLWZCBKIJXKNQ-UHFFFAOYSA-N
XLogP0.38
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-(2-amino-8,9-dihydropurin-7-yl)butyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-4-(2-amino-8,9-dihydropurin-7-yl)butyl] acetate (CID 142680016) is [2-(acetyloxymethyl)-4-(2-amino-8,9-dihydropurin-7-yl)butyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-(2-amino-8,9-dihydropurin-7-yl)butyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-4-(2-amino-8,9-dihydropurin-7-yl)butyl] acetate is CC(=O)OCC(CCN1CNc2nc(N)ncc21)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-4-(2-amino-8,9-dihydropurin-7-yl)butyl] acetate?
The InChIKey is UWLWZCBKIJXKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-13-12(19)5-16-14(15)18-13/h5,11H,3-4,6-8H2,1-2H3,(H3,15,16,17,18).
What are the key properties of [2-(acetyloxymethyl)-4-(2-amino-8,9-dihydropurin-7-yl)butyl] acetate?
[2-(acetyloxymethyl)-4-(2-amino-8,9-dihydropurin-7-yl)butyl] acetate has a molecular weight of 323.35 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-4-(2-amino-8,9-dihydropurin-7-yl)butyl] acetate is sourced from PubChem (CID 142680016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).