[(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate

C36H48N2O13 — CID 10930571

IUPAC[(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
SMILESCc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](OCCOCCOCCOCCOCCOCCO)O2)c(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C36H48N2O13/c1-28-25-37(36(42)38(33(28)40)27-48-26-29-8-4-2-5-9-29)32-24-31(50-34(41)30-10-6-3-7-11-30)35(51-32)49-23-22-47-21-20-46-19-18-45-17-16-44-15-14-43-13-12-39/h2-11,25,31-32,35,39H,12-24,26-27H2,1H3/t31-,32+,35-/m0/s1
InChIKeyQWQZBZZEKBKMNW-UKAHRKLESA-N
MW716.78 g/mol
LogP2.06
Rot. Bonds25

About [(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate

[(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate (PubChem CID 10930571) has the molecular formula C36H48N2O13 and a molecular weight of 716.78 g/mol. Its IUPAC name is [(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
PubChem CID10930571
Molecular FormulaC36H48N2O13
Molecular Weight716.78 g/mol
Exact Mass716.32
IUPAC Name[(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
SMILESCc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](OCCOCCOCCOCCOCCOCCO)O2)c(=O)n(COCc2ccccc2)c1=O
InChIInChI=1S/C36H48N2O13/c1-28-25-37(36(42)38(33(28)40)27-48-26-29-8-4-2-5-9-29)32-24-31(50-34(41)30-10-6-3-7-11-30)35(51-32)49-23-22-47-21-20-46-19-18-45-17-16-44-15-14-43-13-12-39/h2-11,25,31-32,35,39H,12-24,26-27H2,1H3/t31-,32+,35-/m0/s1
InChIKeyQWQZBZZEKBKMNW-UKAHRKLESA-N
XLogP2.06
TPSA164.37 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.78
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate 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,3S,5R)-2-[3-[(2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl]propoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 10441170
2-[2-[2-[3-methyl-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]oxyethoxy]ethyl]isoindole-1,3-dione
CID 20707005
1-[(4S)-5-hydroxy-4-methyloxolan-2-yl]-5-methyl-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59973990
3-benzyl-1-[(2S,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100910495
[(2R,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 10961359
[(2R,3R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 11432871
[(2R)-5-acetyloxy-2-[2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 70928608
3-benzyl-5-methyl-1-(4-phenylmethoxy-5-propan-2-yloxolan-2-yl)pyrimidine-2,4-dione
CID 70897665
[(2S,3S,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-2-(bromomethyl)oxolan-3-yl] benzoate
CID 11260800
3-benzyl-5-methyl-1-(4-phenylmethoxy-5-propyloxolan-2-yl)pyrimidine-2,4-dione;ethane
CID 143737192
5-methyl-3-(phenylmethoxymethyl)-1-[(1R,3S,4R)-3-phenylmethoxy-4-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 11606312
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate?
The IUPAC name of [(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate (CID 10930571) is [(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate is Cc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](OCCOCCOCCOCCOCCOCCO)O2)c(=O)n(COCc2ccccc2)c1=O.
What is the InChIKey of [(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate?
The InChIKey is QWQZBZZEKBKMNW-UKAHRKLESA-N. The full InChI is InChI=1S/C36H48N2O13/c1-28-25-37(36(42)38(33(28)40)27-48-26-29-8-4-2-5-9-29)32-24-31(50-34(41)30-10-6-3-7-11-30)35(51-32)49-23-22-47-21-20-46-19-18-45-17-16-44-15-14-43-13-12-39/h2-11,25,31-32,35,39H,12-24,26-27H2,1H3/t31-,32+,35-/m0/s1.
What are the key properties of [(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate?
[(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate has a molecular weight of 716.78 g/mol, XLogP of 2.06, 25 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-3-yl] benzoate is sourced from PubChem (CID 10930571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).