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

C21H35N5O4 — CID 135937374

IUPAC2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C21H35N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-17(27)30-14-13-29-16-26-15-23-18-19(26)24-21(22)25-20(18)28/h15H,2-14,16H2,1H3,(H3,22,24,25,28)
InChIKeyIVXUOOVXNYSWEX-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.53
Rot. Bonds16

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

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate (PubChem CID 135937374) has the molecular formula C21H35N5O4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate
PubChem CID135937374
Molecular FormulaC21H35N5O4
Molecular Weight421.54 g/mol
Exact Mass421.27
IUPAC Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C21H35N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-17(27)30-14-13-29-16-26-15-23-18-19(26)24-21(22)25-20(18)28/h15H,2-14,16H2,1H3,(H3,22,24,25,28)
InChIKeyIVXUOOVXNYSWEX-UHFFFAOYSA-N
XLogP3.53
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.53
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 hexanoate
CID 135465921
CID 135536950
CID 135536950
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
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-decanoyloxypropyl] decanoate
CID 136880185
2-amino-9-octyl-1H-purin-6-one
CID 135415590
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-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
CID 135753375
[(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
[(3R)-5-[(2S)-2-amino-3-methylbutanoyl]oxy-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pentyl] octadecanoate;bis(2,2,2-trifluoroacetic acid)
CID 135484181
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate
CID 136630156

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate?
The IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate (CID 135937374) is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate.
What is the SMILES notation for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate?
The canonical SMILES for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate is CCCCCCCCCCCCC(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate?
The InChIKey is IVXUOOVXNYSWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-17(27)30-14-13-29-16-26-15-23-18-19(26)24-21(22)25-20(18)28/h15H,2-14,16H2,1H3,(H3,22,24,25,28).
What are the key properties of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate?
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl tridecanoate has a molecular weight of 421.54 g/mol, XLogP of 3.53, 16 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 tridecanoate is sourced from PubChem (CID 135937374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).