[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate

C18H20N2O4S — CID 118476684

IUPAC[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@@H](OC(=O)c2ccccc2)C1C
InChIInChI=1S/C18H20N2O4S/c1-3-13-11(2)15(24-17(22)12-7-5-4-6-8-12)16(23-13)20-10-9-14(21)19-18(20)25/h4-11,13,15-16H,3H2,1-2H3,(H,19,21,25)/t11?,13-,15+,16-/m1/s1
InChIKeyCIKCIUNFYWHCBB-AXUXKHHZSA-N
MW360.44 g/mol
LogP3.07
Rot. Bonds4

About [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate

[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate (PubChem CID 118476684) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate
PubChem CID118476684
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@@H](OC(=O)c2ccccc2)C1C
InChIInChI=1S/C18H20N2O4S/c1-3-13-11(2)15(24-17(22)12-7-5-4-6-8-12)16(23-13)20-10-9-14(21)19-18(20)25/h4-11,13,15-16H,3H2,1-2H3,(H,19,21,25)/t11?,13-,15+,16-/m1/s1
InChIKeyCIKCIUNFYWHCBB-AXUXKHHZSA-N
XLogP3.07
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate with MolForge

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Related Compounds

[(3R,4S,5R)-5-ethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 118231585
[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-sulfanylidene-[1,3]thiazolo[5,4-c]pyridin-5-yl)oxolan-3-yl] benzoate
CID 157339339
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 171042582
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90839020
[(2R,3R,4R,5R)-4-benzoyloxy-2-(dihydroxyphosphinothioyloxymethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11577545
lithium;[(2S,3S,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(hydroxymethyl)-2-sulfanylidenepyrimidin-4-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;2,2-dimethoxypropane;[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate;methane;2-sulfanylidene-1H-pyrimidin-4-one;hydroxide
CID 159200051
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate
CID 58817189
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(2R,3R,4R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-(2-methoxy-2-oxoethyl)-5-(trityloxymethyl)oxolan-3-yl] benzoate
CID 23245628
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
CID 67175751
[2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy-[hydroxy(propoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 21059425

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate (CID 118476684) is [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate is CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@@H](OC(=O)c2ccccc2)C1C.
What is the InChIKey of [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate?
The InChIKey is CIKCIUNFYWHCBB-AXUXKHHZSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-3-13-11(2)15(24-17(22)12-7-5-4-6-8-12)16(23-13)20-10-9-14(21)19-18(20)25/h4-11,13,15-16H,3H2,1-2H3,(H,19,21,25)/t11?,13-,15+,16-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate?
[(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate has a molecular weight of 360.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-ethyl-4-methyl-2-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-3-yl] benzoate is sourced from PubChem (CID 118476684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).