3-(2-aminopurin-9-yl)oxypropyl hexanoate

C14H21N5O3 — CID 22160568

IUPAC3-(2-aminopurin-9-yl)oxypropyl hexanoate
SMILESCCCCCC(=O)OCCCOn1cnc2cnc(N)nc21
InChIInChI=1S/C14H21N5O3/c1-2-3-4-6-12(20)21-7-5-8-22-19-10-17-11-9-16-14(15)18-13(11)19/h9-10H,2-8H2,1H3,(H2,15,16,18)
InChIKeyHUMNOYBHGFWGOP-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.35
Rot. Bonds9

About 3-(2-aminopurin-9-yl)oxypropyl hexanoate

3-(2-aminopurin-9-yl)oxypropyl hexanoate (PubChem CID 22160568) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-(2-aminopurin-9-yl)oxypropyl hexanoate.

Molecular Properties

Compound Name3-(2-aminopurin-9-yl)oxypropyl hexanoate
PubChem CID22160568
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name3-(2-aminopurin-9-yl)oxypropyl hexanoate
SMILESCCCCCC(=O)OCCCOn1cnc2cnc(N)nc21
InChIInChI=1S/C14H21N5O3/c1-2-3-4-6-12(20)21-7-5-8-22-19-10-17-11-9-16-14(15)18-13(11)19/h9-10H,2-8H2,1H3,(H2,15,16,18)
InChIKeyHUMNOYBHGFWGOP-UHFFFAOYSA-N
XLogP1.35
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopurin-9-yl)oxypropyl hexanoate?
The IUPAC name of 3-(2-aminopurin-9-yl)oxypropyl hexanoate (CID 22160568) is 3-(2-aminopurin-9-yl)oxypropyl hexanoate.
What is the SMILES notation for 3-(2-aminopurin-9-yl)oxypropyl hexanoate?
The canonical SMILES for 3-(2-aminopurin-9-yl)oxypropyl hexanoate is CCCCCC(=O)OCCCOn1cnc2cnc(N)nc21.
What is the InChIKey of 3-(2-aminopurin-9-yl)oxypropyl hexanoate?
The InChIKey is HUMNOYBHGFWGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-2-3-4-6-12(20)21-7-5-8-22-19-10-17-11-9-16-14(15)18-13(11)19/h9-10H,2-8H2,1H3,(H2,15,16,18).
What are the key properties of 3-(2-aminopurin-9-yl)oxypropyl hexanoate?
3-(2-aminopurin-9-yl)oxypropyl hexanoate has a molecular weight of 307.35 g/mol, XLogP of 1.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopurin-9-yl)oxypropyl hexanoate is sourced from PubChem (CID 22160568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).