1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one

C27H28N2O5S — CID 88542485

IUPAC1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one
SMILESCC[C@@]12CO[C@@H](C1OCc1ccccc1)[C@H](n1cc(C)c(=O)n(C(=O)c3ccc(C)cc3)c1=S)O2
InChIInChI=1S/C27H28N2O5S/c1-4-27-16-33-21(22(27)32-15-19-8-6-5-7-9-19)25(34-27)28-14-18(3)23(30)29(26(28)35)24(31)20-12-10-17(2)11-13-20/h5-14,21-22,25H,4,15-16H2,1-3H3/t21-,22?,25+,27+/m0/s1
InChIKeyGUENQYDBMVQWGC-GTZUYRIWSA-N
MW492.60 g/mol
LogP4.35
Rot. Bonds6

About 1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one

1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 88542485) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID88542485
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC Name1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one
SMILESCC[C@@]12CO[C@@H](C1OCc1ccccc1)[C@H](n1cc(C)c(=O)n(C(=O)c3ccc(C)cc3)c1=S)O2
InChIInChI=1S/C27H28N2O5S/c1-4-27-16-33-21(22(27)32-15-19-8-6-5-7-9-19)25(34-27)28-14-18(3)23(30)29(26(28)35)24(31)20-12-10-17(2)11-13-20/h5-14,21-22,25H,4,15-16H2,1-3H3/t21-,22?,25+,27+/m0/s1
InChIKeyGUENQYDBMVQWGC-GTZUYRIWSA-N
XLogP4.35
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one with MolForge

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Related Compounds

(4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone
CID 89354693
1-[(1R,3R,4S)-7-butoxy-1-(butoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one
CID 89361595
1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 177248449
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
[(3R,4R,5R)-5-(3-benzoyl-5-methyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(methylsulfonyloxymethyl)-3-phenylmethoxyoxolan-2-yl]methyl methanesulfonate
CID 11664570
[(2R,3S)-5,5-diethyl-2-(5-methyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 88542484
1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 57310848
1-[(1S,3R)-7-butoxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495451
[2-[[[1-ethyl-3-[5-methyl-3-(4-methylbenzoyl)-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[(3,4,5-trimethylphenyl)methylamino]butanoate;[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] hydrogen phosphate
CID 158997938
[(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate
CID 102301531
CID 158872539
CID 158872539
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one (CID 88542485) is 1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one is CC[C@@]12CO[C@@H](C1OCc1ccccc1)[C@H](n1cc(C)c(=O)n(C(=O)c3ccc(C)cc3)c1=S)O2.
What is the InChIKey of 1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is GUENQYDBMVQWGC-GTZUYRIWSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-4-27-16-33-21(22(27)32-15-19-8-6-5-7-9-19)25(34-27)28-14-18(3)23(30)29(26(28)35)24(31)20-12-10-17(2)11-13-20/h5-14,21-22,25H,4,15-16H2,1-3H3/t21-,22?,25+,27+/m0/s1.
What are the key properties of 1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one?
1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 492.60 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,4S)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-3-(4-methylbenzoyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 88542485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).