[(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate

C22H28N2O5S — CID 88542484

IUPAC[(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCCC1(CC)O[C@@H](n2cc(C)c(=O)[nH]c2=S)[C@@H](OC(C)=O)C1OCc1ccccc1
InChIInChI=1S/C22H28N2O5S/c1-5-22(6-2)18(27-13-16-10-8-7-9-11-16)17(28-15(4)25)20(29-22)24-12-14(3)19(26)23-21(24)30/h7-12,17-18,20H,5-6,13H2,1-4H3,(H,23,26,30)/t17-,18?,20+/m0/s1
InChIKeyXEYMSOIYBXTQPO-NKUTVCTDSA-N
MW432.54 g/mol
LogP3.82
Rot. Bonds7

About [(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate

[(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate (PubChem CID 88542484) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is [(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
PubChem CID88542484
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name[(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
SMILESCCC1(CC)O[C@@H](n2cc(C)c(=O)[nH]c2=S)[C@@H](OC(C)=O)C1OCc1ccccc1
InChIInChI=1S/C22H28N2O5S/c1-5-22(6-2)18(27-13-16-10-8-7-9-11-16)17(28-15(4)25)20(29-22)24-12-14(3)19(26)23-21(24)30/h7-12,17-18,20H,5-6,13H2,1-4H3,(H,23,26,30)/t17-,18?,20+/m0/s1
InChIKeyXEYMSOIYBXTQPO-NKUTVCTDSA-N
XLogP3.82
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742
[(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
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
[(2R,3R,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 169068543
[(4R)-2-acetyloxy-5,5-diethyl-4-methyloxolan-3-yl] acetate;(3aR,6R)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,5S,6R)-5-ethyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol;1-[(2R,4R)-5,5-diethyl-3-hydroxy-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,4R)-5,5-diethyl-3-hydroxy-4-phenylmethoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;[(2R,4R)-5,5-diethyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate;(2R,5R)-4,4-diethyl-11-methyl-5-phenylmethoxy-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-10-one
CID 161220135
[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 89183407
1-[(2R,3R,5S)-5-ethyl-3-hydroxy-4-phenylmethoxy-5-propyloxolan-2-yl]-5-methylpyrimidine-2,4-dione;1-[(2R,3R,5S)-5-ethyl-3-methyl-4-phenylmethoxy-5-propyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 160579516
[(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170172916
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 129256635
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 22792087
[(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10974383
[(2R,3R,4S,5R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-4-phenylmethoxyoxolan-3-yl] acetate
CID 11123163

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate?
The IUPAC name of [(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate (CID 88542484) is [(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate is CCC1(CC)O[C@@H](n2cc(C)c(=O)[nH]c2=S)[C@@H](OC(C)=O)C1OCc1ccccc1.
What is the InChIKey of [(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate?
The InChIKey is XEYMSOIYBXTQPO-NKUTVCTDSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-5-22(6-2)18(27-13-16-10-8-7-9-11-16)17(28-15(4)25)20(29-22)24-12-14(3)19(26)23-21(24)30/h7-12,17-18,20H,5-6,13H2,1-4H3,(H,23,26,30)/t17-,18?,20+/m0/s1.
What are the key properties of [(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate?
[(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate has a molecular weight of 432.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate is sourced from PubChem (CID 88542484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).