N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide

C15H21N5O5 — CID 135962070

IUPACN-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(ncn2COCCOC2CCCCO2)c(=O)[nH]1
InChIInChI=1S/C15H21N5O5/c1-10(21)17-15-18-13-12(14(22)19-15)16-8-20(13)9-23-6-7-25-11-4-2-3-5-24-11/h8,11H,2-7,9H2,1H3,(H2,17,18,19,21,22)
InChIKeyYFGXVJLFJWAOTO-UHFFFAOYSA-N
MW351.36 g/mol
LogP0.60
Rot. Bonds7

About N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide

N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide (PubChem CID 135962070) has the molecular formula C15H21N5O5 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide.

Molecular Properties

Compound NameN-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
PubChem CID135962070
Molecular FormulaC15H21N5O5
Molecular Weight351.36 g/mol
Exact Mass351.15
IUPAC NameN-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(ncn2COCCOC2CCCCO2)c(=O)[nH]1
InChIInChI=1S/C15H21N5O5/c1-10(21)17-15-18-13-12(14(22)19-15)16-8-20(13)9-23-6-7-25-11-4-2-3-5-24-11/h8,11H,2-7,9H2,1H3,(H2,17,18,19,21,22)
InChIKeyYFGXVJLFJWAOTO-UHFFFAOYSA-N
XLogP0.60
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.60
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

N-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide
CID 136805600
N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039
N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide
CID 156597245
N-[9-[(2R,3R,4R,5R)-3-fluoro-4-(oxan-2-yloxy)-5-(oxan-2-yloxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135545907
2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate
CID 135545178
[(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate
CID 136914117
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate
CID 135461884
(2,5-dioxopyrrolidin-1-yl) (2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 135548231
[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate
CID 171381674
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446

Frequently Asked Questions

What is the IUPAC name of N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide?
The IUPAC name of N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide (CID 135962070) is N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide.
What is the SMILES notation for N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide?
The canonical SMILES for N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide is CC(=O)Nc1nc2c(ncn2COCCOC2CCCCO2)c(=O)[nH]1.
What is the InChIKey of N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide?
The InChIKey is YFGXVJLFJWAOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O5/c1-10(21)17-15-18-13-12(14(22)19-15)16-8-20(13)9-23-6-7-25-11-4-2-3-5-24-11/h8,11H,2-7,9H2,1H3,(H2,17,18,19,21,22).
What are the key properties of N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide?
N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide has a molecular weight of 351.36 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide is sourced from PubChem (CID 135962070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).