2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate

C19H28N2O9S — CID 163790722

IUPAC2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate
SMILESCCc1ccn(C2CSC(COC(=O)OCCOCCOCCOC(C)=O)O2)c(=O)n1
InChIInChI=1S/C19H28N2O9S/c1-3-15-4-5-21(18(23)20-15)16-13-31-17(30-16)12-29-19(24)28-11-9-26-7-6-25-8-10-27-14(2)22/h4-5,16-17H,3,6-13H2,1-2H3
InChIKeyXMGPBTFUCLIMLA-UHFFFAOYSA-N
MW460.51 g/mol
LogP1.14
Rot. Bonds13

About 2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate

2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate (PubChem CID 163790722) has the molecular formula C19H28N2O9S and a molecular weight of 460.51 g/mol. Its IUPAC name is 2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate.

Molecular Properties

Compound Name2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate
PubChem CID163790722
Molecular FormulaC19H28N2O9S
Molecular Weight460.51 g/mol
Exact Mass460.15
IUPAC Name2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate
SMILESCCc1ccn(C2CSC(COC(=O)OCCOCCOCCOC(C)=O)O2)c(=O)n1
InChIInChI=1S/C19H28N2O9S/c1-3-15-4-5-21(18(23)20-15)16-13-31-17(30-16)12-29-19(24)28-11-9-26-7-6-25-8-10-27-14(2)22/h4-5,16-17H,3,6-13H2,1-2H3
InChIKeyXMGPBTFUCLIMLA-UHFFFAOYSA-N
XLogP1.14
TPSA124.41 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl butyl carbonate
CID 46226983
4-(diethylamino)-1-[(2R,5S)-2-(propoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 171600940
N-[2-oxo-1-[(2R,5R)-2-(phenylmethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-4-yl]acetamide
CID 11360415
[(2R,5S)-5-(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl acetate
CID 129318805
bis[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl] decanedioate
CID 70690680
[5-fluoro-1-[(2R,5S)-2-(heptoxycarbonyloxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]carbamic acid
CID 135347139
1-[(5S)-2-(butoxymethyl)-1,3-oxathiolan-5-yl]-4-(dibutylamino)pyrimidin-2-one
CID 174275747
1-[(2S,5R)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]-4-[methyl(propan-2-yl)amino]pyrimidin-2-one
CID 134259496
4-(butylamino)-1-[(5S)-2-(ethoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 170058169
4-amino-1-[(2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 11256415
4-(dimethylamino)-1-[(5S)-2-(2-methylpropoxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
CID 174275753
N-[1-[(2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]acetamide
CID 10255748

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate?
The IUPAC name of 2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate (CID 163790722) is 2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate.
What is the SMILES notation for 2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate?
The canonical SMILES for 2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate is CCc1ccn(C2CSC(COC(=O)OCCOCCOCCOC(C)=O)O2)c(=O)n1.
What is the InChIKey of 2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate?
The InChIKey is XMGPBTFUCLIMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O9S/c1-3-15-4-5-21(18(23)20-15)16-13-31-17(30-16)12-29-19(24)28-11-9-26-7-6-25-8-10-27-14(2)22/h4-5,16-17H,3,6-13H2,1-2H3.
What are the key properties of 2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate?
2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate has a molecular weight of 460.51 g/mol, XLogP of 1.14, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[5-(4-ethyl-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methoxycarbonyloxy]ethoxy]ethoxy]ethyl acetate is sourced from PubChem (CID 163790722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).