[2-[(2-aminopurin-9-yl)oxymethyl]-3-propanoyloxypropyl] propanoate

C15H21N5O5 — CID 22160557

IUPAC[2-[(2-aminopurin-9-yl)oxymethyl]-3-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(COC(=O)CC)COn1cnc2cnc(N)nc21
InChIInChI=1S/C15H21N5O5/c1-3-12(21)23-6-10(7-24-13(22)4-2)8-25-20-9-18-11-5-17-15(16)19-14(11)20/h5,9-10H,3-4,6-8H2,1-2H3,(H2,16,17,19)
InChIKeyOAWGSJSBCAQEAU-UHFFFAOYSA-N
MW351.36 g/mol
LogP0.36
Rot. Bonds9

About [2-[(2-aminopurin-9-yl)oxymethyl]-3-propanoyloxypropyl] propanoate

[2-[(2-aminopurin-9-yl)oxymethyl]-3-propanoyloxypropyl] propanoate (PubChem CID 22160557) has the molecular formula C15H21N5O5 and a molecular weight of 351.36 g/mol. Its IUPAC name is [2-[(2-aminopurin-9-yl)oxymethyl]-3-propanoyloxypropyl] propanoate.

Molecular Properties

Compound Name[2-[(2-aminopurin-9-yl)oxymethyl]-3-propanoyloxypropyl] propanoate
PubChem CID22160557
Molecular FormulaC15H21N5O5
Molecular Weight351.36 g/mol
Exact Mass351.15
IUPAC Name[2-[(2-aminopurin-9-yl)oxymethyl]-3-propanoyloxypropyl] propanoate
SMILESCCC(=O)OCC(COC(=O)CC)COn1cnc2cnc(N)nc21
InChIInChI=1S/C15H21N5O5/c1-3-12(21)23-6-10(7-24-13(22)4-2)8-25-20-9-18-11-5-17-15(16)19-14(11)20/h5,9-10H,3-4,6-8H2,1-2H3,(H2,16,17,19)
InChIKeyOAWGSJSBCAQEAU-UHFFFAOYSA-N
XLogP0.36
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-aminopurin-9-yl)oxymethyl]-3-propanoyloxypropyl] propanoate?
The IUPAC name of [2-[(2-aminopurin-9-yl)oxymethyl]-3-propanoyloxypropyl] propanoate (CID 22160557) is [2-[(2-aminopurin-9-yl)oxymethyl]-3-propanoyloxypropyl] propanoate.
What is the SMILES notation for [2-[(2-aminopurin-9-yl)oxymethyl]-3-propanoyloxypropyl] propanoate?
The canonical SMILES for [2-[(2-aminopurin-9-yl)oxymethyl]-3-propanoyloxypropyl] propanoate is CCC(=O)OCC(COC(=O)CC)COn1cnc2cnc(N)nc21.
What is the InChIKey of [2-[(2-aminopurin-9-yl)oxymethyl]-3-propanoyloxypropyl] propanoate?
The InChIKey is OAWGSJSBCAQEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O5/c1-3-12(21)23-6-10(7-24-13(22)4-2)8-25-20-9-18-11-5-17-15(16)19-14(11)20/h5,9-10H,3-4,6-8H2,1-2H3,(H2,16,17,19).
What are the key properties of [2-[(2-aminopurin-9-yl)oxymethyl]-3-propanoyloxypropyl] propanoate?
[2-[(2-aminopurin-9-yl)oxymethyl]-3-propanoyloxypropyl] propanoate has a molecular weight of 351.36 g/mol, XLogP of 0.36, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-aminopurin-9-yl)oxymethyl]-3-propanoyloxypropyl] propanoate is sourced from PubChem (CID 22160557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).