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

C14H19N5O4 — CID 136805600

IUPACN-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(ncn2COCCC2CCCO2)c(=O)[nH]1
InChIInChI=1S/C14H19N5O4/c1-9(20)16-14-17-12-11(13(21)18-14)15-7-19(12)8-22-6-4-10-3-2-5-23-10/h7,10H,2-6,8H2,1H3,(H2,16,17,18,20,21)
InChIKeyOWPGULOFTJMAQO-UHFFFAOYSA-N
MW321.34 g/mol
LogP0.62
Rot. Bonds6

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

N-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide (PubChem CID 136805600) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is N-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide
PubChem CID136805600
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC NameN-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(ncn2COCCC2CCCO2)c(=O)[nH]1
InChIInChI=1S/C14H19N5O4/c1-9(20)16-14-17-12-11(13(21)18-14)15-7-19(12)8-22-6-4-10-3-2-5-23-10/h7,10H,2-6,8H2,1H3,(H2,16,17,18,20,21)
InChIKeyOWPGULOFTJMAQO-UHFFFAOYSA-N
XLogP0.62
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 135962070
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
9-methyl-2-(oxolan-2-ylmethylamino)-1H-purin-6-one
CID 137288300
[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]-1,1,2,3,3-pentadeuterio-3-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate
CID 171381674
[(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
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate
CID 135545178
2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one
CID 135675129
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate
CID 135461884

Frequently Asked Questions

What is the IUPAC name of N-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide?
The IUPAC name of N-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide (CID 136805600) is N-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide.
What is the SMILES notation for N-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide?
The canonical SMILES for N-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide is CC(=O)Nc1nc2c(ncn2COCCC2CCCO2)c(=O)[nH]1.
What is the InChIKey of N-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide?
The InChIKey is OWPGULOFTJMAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-9(20)16-14-17-12-11(13(21)18-14)15-7-19(12)8-22-6-4-10-3-2-5-23-10/h7,10H,2-6,8H2,1H3,(H2,16,17,18,20,21).
What are the key properties of N-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide?
N-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide has a molecular weight of 321.34 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide is sourced from PubChem (CID 136805600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).