5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione

C39H44N2O7SSi — CID 10676307

IUPAC5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC[Si](C#C[C@]1(COCc2ccccc2)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OC(=S)Oc2ccccc2)[C@@H]1OCc1ccccc1)(CC)CC
InChIInChI=1S/C39H44N2O7SSi/c1-5-50(6-2,7-3)24-23-39(28-44-26-30-17-11-8-12-18-30)34(45-27-31-19-13-9-14-20-31)33(47-38(49)46-32-21-15-10-16-22-32)36(48-39)41-25-29(4)35(42)40-37(41)43/h8-22,25,33-34,36H,5-7,26-28H2,1-4H3,(H,40,42,43)/t33-,34+,36-,39-/m1/s1
InChIKeyDXFRJQJQNHWYQK-NDZWSBILSA-N
MW712.94 g/mol
LogP6.72
Rot. Bonds13

About 5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione

5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 10676307) has the molecular formula C39H44N2O7SSi and a molecular weight of 712.94 g/mol. Its IUPAC name is 5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID10676307
Molecular FormulaC39H44N2O7SSi
Molecular Weight712.94 g/mol
Exact Mass712.26
IUPAC Name5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC[Si](C#C[C@]1(COCc2ccccc2)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OC(=S)Oc2ccccc2)[C@@H]1OCc1ccccc1)(CC)CC
InChIInChI=1S/C39H44N2O7SSi/c1-5-50(6-2,7-3)24-23-39(28-44-26-30-17-11-8-12-18-30)34(45-27-31-19-13-9-14-20-31)33(47-38(49)46-32-21-15-10-16-22-32)36(48-39)41-25-29(4)35(42)40-37(41)43/h8-22,25,33-34,36H,5-7,26-28H2,1-4H3,(H,40,42,43)/t33-,34+,36-,39-/m1/s1
InChIKeyDXFRJQJQNHWYQK-NDZWSBILSA-N
XLogP6.72
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.94
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione 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

(2R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-3-yl]acetic acid
CID 175067753
5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268
N-[1-[(2R,3R,4S,5R)-5-cyano-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]benzamide
CID 175971418
(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 56930953
2-[(2R,3R,4S,5R)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione
CID 56930951
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 129256635
5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 135235523
(3R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolane-2,3-diol
CID 174060756
5-methyl-1-[7-phenylmethoxy-1-(phenylmethoxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]pyrimidine-2,4-dione
CID 144905845
(2R,5R)-4-hydroxy-N-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 163858367
[(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate
CID 176641454
[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 10676307) is 5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione is CC[Si](C#C[C@]1(COCc2ccccc2)O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OC(=S)Oc2ccccc2)[C@@H]1OCc1ccccc1)(CC)CC.
What is the InChIKey of 5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is DXFRJQJQNHWYQK-NDZWSBILSA-N. The full InChI is InChI=1S/C39H44N2O7SSi/c1-5-50(6-2,7-3)24-23-39(28-44-26-30-17-11-8-12-18-30)34(45-27-31-19-13-9-14-20-31)33(47-38(49)46-32-21-15-10-16-22-32)36(48-39)41-25-29(4)35(42)40-37(41)43/h8-22,25,33-34,36H,5-7,26-28H2,1-4H3,(H,40,42,43)/t33-,34+,36-,39-/m1/s1.
What are the key properties of 5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 712.94 g/mol, XLogP of 6.72, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(2R,3R,4S,5R)-3-phenoxycarbothioyloxy-4-phenylmethoxy-5-(phenylmethoxymethyl)-5-(2-triethylsilylethynyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10676307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).