[2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate

C13H17N5O5 — CID 22160552

IUPAC[2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate
SMILESCC(=O)OCC(COC(C)=O)COn1cnc2cnc(N)nc21
InChIInChI=1S/C13H17N5O5/c1-8(19)21-4-10(5-22-9(2)20)6-23-18-7-16-11-3-15-13(14)17-12(11)18/h3,7,10H,4-6H2,1-2H3,(H2,14,15,17)
InChIKeyXCOUNIRIAHYWOO-UHFFFAOYSA-N
MW323.31 g/mol
LogP-0.42
Rot. Bonds7

About [2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate

[2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate (PubChem CID 22160552) has the molecular formula C13H17N5O5 and a molecular weight of 323.31 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate
PubChem CID22160552
Molecular FormulaC13H17N5O5
Molecular Weight323.31 g/mol
Exact Mass323.12
IUPAC Name[2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate
SMILESCC(=O)OCC(COC(C)=O)COn1cnc2cnc(N)nc21
InChIInChI=1S/C13H17N5O5/c1-8(19)21-4-10(5-22-9(2)20)6-23-18-7-16-11-3-15-13(14)17-12(11)18/h3,7,10H,4-6H2,1-2H3,(H2,14,15,17)
InChIKeyXCOUNIRIAHYWOO-UHFFFAOYSA-N
XLogP-0.42
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate (CID 22160552) is [2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate is CC(=O)OCC(COC(C)=O)COn1cnc2cnc(N)nc21.
What is the InChIKey of [2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate?
The InChIKey is XCOUNIRIAHYWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O5/c1-8(19)21-4-10(5-22-9(2)20)6-23-18-7-16-11-3-15-13(14)17-12(11)18/h3,7,10H,4-6H2,1-2H3,(H2,14,15,17).
What are the key properties of [2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate?
[2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate has a molecular weight of 323.31 g/mol, XLogP of -0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)oxypropyl] acetate is sourced from PubChem (CID 22160552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).