1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one

C14H22N4O5S — CID 159942381

IUPAC1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one
SMILESCC[C@]12CS(=O)(=O)N(C)[C@@H](C1O)[C@H](n1cc(C)c(NC)nc1=O)O2
InChIInChI=1S/C14H22N4O5S/c1-5-14-7-24(21,22)17(4)9(10(14)19)12(23-14)18-6-8(2)11(15-3)16-13(18)20/h6,9-10,12,19H,5,7H2,1-4H3,(H,15,16,20)/t9-,10?,12+,14-/m0/s1
InChIKeyXGQXADRJQHQADC-KGQJOVCFSA-N
MW358.42 g/mol
LogP-0.72
Rot. Bonds3

About 1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one

1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one (PubChem CID 159942381) has the molecular formula C14H22N4O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one
PubChem CID159942381
Molecular FormulaC14H22N4O5S
Molecular Weight358.42 g/mol
Exact Mass358.13
IUPAC Name1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one
SMILESCC[C@]12CS(=O)(=O)N(C)[C@@H](C1O)[C@H](n1cc(C)c(NC)nc1=O)O2
InChIInChI=1S/C14H22N4O5S/c1-5-14-7-24(21,22)17(4)9(10(14)19)12(23-14)18-6-8(2)11(15-3)16-13(18)20/h6,9-10,12,19H,5,7H2,1-4H3,(H,15,16,20)/t9-,10?,12+,14-/m0/s1
InChIKeyXGQXADRJQHQADC-KGQJOVCFSA-N
XLogP-0.72
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(1S,5S,7R)-5-ethyl-2,8-dimethyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 118531871
(1S,3R,4R,7S)-3-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-1-ethyl-7-hydroxy-N-methyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 163429376
N-[1-[(1S,3R,4R,7S)-5-[2-(dimethylamino)pyrimidin-4-yl]-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 163695908
1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide
CID 159507170
1-[(1S,5S,7R)-5-ethyl-8-hydroxy-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 118531886
N-[1-[(1S,3R,4R,6R,7S)-1-(deuteriomethyl)-7-hydroxy-5,6-dimethyl-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 140608132
N-[1-[(1R,3R,4R,5S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-oxopyrimidin-4-yl]benzamide
CID 53342627
4-amino-1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one
CID 52946596
1-[(1S,3R,4R,7S)-5-(2-chloropyrimidin-4-yl)-1-ethyl-7-hydroxy-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 163978585
[(1S,5R,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate
CID 88936235
4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one
CID 155300674
1-[(5S,7R,8R)-5-ethyl-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 71228036

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one?
The IUPAC name of 1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one (CID 159942381) is 1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one.
What is the SMILES notation for 1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one?
The canonical SMILES for 1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one is CC[C@]12CS(=O)(=O)N(C)[C@@H](C1O)[C@H](n1cc(C)c(NC)nc1=O)O2.
What is the InChIKey of 1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one?
The InChIKey is XGQXADRJQHQADC-KGQJOVCFSA-N. The full InChI is InChI=1S/C14H22N4O5S/c1-5-14-7-24(21,22)17(4)9(10(14)19)12(23-14)18-6-8(2)11(15-3)16-13(18)20/h6,9-10,12,19H,5,7H2,1-4H3,(H,15,16,20)/t9-,10?,12+,14-/m0/s1.
What are the key properties of 1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one?
1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one has a molecular weight of 358.42 g/mol, XLogP of -0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methyl-4-(methylamino)pyrimidin-2-one is sourced from PubChem (CID 159942381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).