2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate

C14H21N5O4 — CID 135465921

IUPAC2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate
SMILESCCCCCC(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H21N5O4/c1-2-3-4-5-10(20)23-7-6-22-9-19-8-16-11-12(19)17-14(15)18-13(11)21/h8H,2-7,9H2,1H3,(H3,15,17,18,21)
InChIKeySLVUVSMVSSTFHH-UHFFFAOYSA-N
MW323.35 g/mol
LogP0.80
Rot. Bonds9

About 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate (PubChem CID 135465921) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate
PubChem CID135465921
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate
SMILESCCCCCC(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C14H21N5O4/c1-2-3-4-5-10(20)23-7-6-22-9-19-8-16-11-12(19)17-14(15)18-13(11)21/h8H,2-7,9H2,1H3,(H3,15,17,18,21)
InChIKeySLVUVSMVSSTFHH-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
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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Related Compounds

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate
CID 135937374
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
CID 135536950
CID 135536950
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate
CID 136880185
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
CID 135753375
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl 6-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]hexanoate
CID 135859884
2-amino-9-octyl-1H-purin-6-one
CID 135415590
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate
CID 135423395
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
CID 135992380
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoate
CID 135912074

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate?
The IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate (CID 135465921) is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate.
What is the SMILES notation for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate?
The canonical SMILES for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate is CCCCCC(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate?
The InChIKey is SLVUVSMVSSTFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-2-3-4-5-10(20)23-7-6-22-9-19-8-16-11-12(19)17-14(15)18-13(11)21/h8H,2-7,9H2,1H3,(H3,15,17,18,21).
What are the key properties of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate?
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate has a molecular weight of 323.35 g/mol, XLogP of 0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate is sourced from PubChem (CID 135465921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).