3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl hexanoate

C14H21N5O4 — CID 135435094

IUPAC3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl hexanoate
SMILESCCCCCC(=O)OCCCOn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H21N5O4/c1-2-3-4-6-10(20)22-7-5-8-23-19-9-16-11-12(19)17-14(15)18-13(11)21/h9H,2-8H2,1H3,(H3,15,17,18,21)
InChIKeyRYOWDYGUCWBPMC-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.64
Rot. Bonds9

About 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl hexanoate

3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl hexanoate (PubChem CID 135435094) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl hexanoate.

Molecular Properties

Compound Name3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl hexanoate
PubChem CID135435094
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl hexanoate
SMILESCCCCCC(=O)OCCCOn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H21N5O4/c1-2-3-4-6-10(20)22-7-5-8-23-19-9-16-11-12(19)17-14(15)18-13(11)21/h9H,2-8H2,1H3,(H3,15,17,18,21)
InChIKeyRYOWDYGUCWBPMC-UHFFFAOYSA-N
XLogP0.64
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.64
H-Bond Donors ≤ 52
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-amino-6-oxo-1H-purin-9-yl)oxy]propyl hexanoate?
The IUPAC name of 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl hexanoate (CID 135435094) is 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl hexanoate.
What is the SMILES notation for 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl hexanoate?
The canonical SMILES for 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl hexanoate is CCCCCC(=O)OCCCOn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl hexanoate?
The InChIKey is RYOWDYGUCWBPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-2-3-4-6-10(20)22-7-5-8-23-19-9-16-11-12(19)17-14(15)18-13(11)21/h9H,2-8H2,1H3,(H3,15,17,18,21).
What are the key properties of 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl hexanoate?
3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl hexanoate has a molecular weight of 323.35 g/mol, XLogP of 0.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-oxo-1H-purin-9-yl)oxy]propyl hexanoate is sourced from PubChem (CID 135435094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).