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

C10H12ClN5O3 — CID 156597245

IUPACN-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(ncn2COCCCl)c(=O)[nH]1
InChIInChI=1S/C10H12ClN5O3/c1-6(17)13-10-14-8-7(9(18)15-10)12-4-16(8)5-19-3-2-11/h4H,2-3,5H2,1H3,(H2,13,14,15,17,18)
InChIKeyPQJANJYUJCCHNE-UHFFFAOYSA-N
MW285.69 g/mol
LogP0.29
Rot. Bonds5

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

N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide (PubChem CID 156597245) has the molecular formula C10H12ClN5O3 and a molecular weight of 285.69 g/mol. Its IUPAC name is N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide.

Molecular Properties

Compound NameN-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide
PubChem CID156597245
Molecular FormulaC10H12ClN5O3
Molecular Weight285.69 g/mol
Exact Mass285.06
IUPAC NameN-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(ncn2COCCCl)c(=O)[nH]1
InChIInChI=1S/C10H12ClN5O3/c1-6(17)13-10-14-8-7(9(18)15-10)12-4-16(8)5-19-3-2-11/h4H,2-3,5H2,1H3,(H2,13,14,15,17,18)
InChIKeyPQJANJYUJCCHNE-UHFFFAOYSA-N
XLogP0.29
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039
N-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide
CID 136805600
N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 135962070
2-chloro-9-(2-hydroxyethoxymethyl)-1H-purin-6-one
CID 135675129
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
[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
ethyl 2-[[(2S)-4-(2-acetamido-6-oxo-1H-purin-9-yl)-2-aminobutanoyl]amino]acetate
CID 135461884
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
CID 135753375
2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate
CID 135545178
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
CID 135992380
N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide
CID 136711713

Frequently Asked Questions

What is the IUPAC name of N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide?
The IUPAC name of N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide (CID 156597245) is N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide.
What is the SMILES notation for N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide?
The canonical SMILES for N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide is CC(=O)Nc1nc2c(ncn2COCCCl)c(=O)[nH]1.
What is the InChIKey of N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide?
The InChIKey is PQJANJYUJCCHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O3/c1-6(17)13-10-14-8-7(9(18)15-10)12-4-16(8)5-19-3-2-11/h4H,2-3,5H2,1H3,(H2,13,14,15,17,18).
What are the key properties of N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide?
N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide has a molecular weight of 285.69 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(2-chloroethoxymethyl)-6-oxo-1H-purin-2-yl]acetamide is sourced from PubChem (CID 156597245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).