ethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate

C16H21N5O7S — CID 137193130

IUPACethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(=O)[nH]c(NC(C)=O)nc2n1COCCOC(C)=O
InChIInChI=1S/C16H21N5O7S/c1-4-27-11(24)7-29-16-18-12-13(19-15(17-9(2)22)20-14(12)25)21(16)8-26-5-6-28-10(3)23/h4-8H2,1-3H3,(H2,17,19,20,22,25)
InChIKeyQCQBMDIZFKOFBP-UHFFFAOYSA-N
MW427.44 g/mol
LogP0.27
Rot. Bonds10

About ethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate

ethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate (PubChem CID 137193130) has the molecular formula C16H21N5O7S and a molecular weight of 427.44 g/mol. Its IUPAC name is ethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate
PubChem CID137193130
Molecular FormulaC16H21N5O7S
Molecular Weight427.44 g/mol
Exact Mass427.12
IUPAC Nameethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nc2c(=O)[nH]c(NC(C)=O)nc2n1COCCOC(C)=O
InChIInChI=1S/C16H21N5O7S/c1-4-27-11(24)7-29-16-18-12-13(19-15(17-9(2)22)20-14(12)25)21(16)8-26-5-6-28-10(3)23/h4-8H2,1-3H3,(H2,17,19,20,22,25)
InChIKeyQCQBMDIZFKOFBP-UHFFFAOYSA-N
XLogP0.27
TPSA154.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.44
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[(2-acetamido-8-bromo-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate
CID 135545178
N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039
ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 3123499
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
N-[9-[2-(oxan-2-yloxy)ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 135962070
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
N-[6-oxo-9-[2-(oxolan-2-yl)ethoxymethyl]-1H-purin-2-yl]acetamide
CID 136805600
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
ethyl 2-[[5-(4-acetamidophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8708304
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
N-[9-[(Z)-2-diethoxyphosphorylethenyl]-6-oxo-1H-purin-2-yl]acetamide
CID 135508811
ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate
CID 3456819

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate (CID 137193130) is ethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate is CCOC(=O)CSc1nc2c(=O)[nH]c(NC(C)=O)nc2n1COCCOC(C)=O.
What is the InChIKey of ethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate?
The InChIKey is QCQBMDIZFKOFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O7S/c1-4-27-11(24)7-29-16-18-12-13(19-15(17-9(2)22)20-14(12)25)21(16)8-26-5-6-28-10(3)23/h4-8H2,1-3H3,(H2,17,19,20,22,25).
What are the key properties of ethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate?
ethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate has a molecular weight of 427.44 g/mol, XLogP of 0.27, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-acetamido-9-(2-acetyloxyethoxymethyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetate is sourced from PubChem (CID 137193130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).