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

C12H17N3O6S — CID 118531886

IUPAC1-[(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
SMILESCC[C@@]12CS(=O)(=O)N[C@@H](C1O)[C@H](n1cc(C)c(=O)[nH]c1=O)O2
InChIInChI=1S/C12H17N3O6S/c1-3-12-5-22(19,20)14-7(8(12)16)10(21-12)15-4-6(2)9(17)13-11(15)18/h4,7-8,10,14,16H,3,5H2,1-2H3,(H,13,17,18)/t7-,8?,10+,12+/m0/s1
InChIKeyAXGNXTAPOMAQIO-GSZNKYFESA-N
MW331.35 g/mol
LogP-1.81
Rot. Bonds2

About 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

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 (PubChem CID 118531886) has the molecular formula C12H17N3O6S and a molecular weight of 331.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID118531886
Molecular FormulaC12H17N3O6S
Molecular Weight331.35 g/mol
Exact Mass331.08
IUPAC Name1-[(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
SMILESCC[C@@]12CS(=O)(=O)N[C@@H](C1O)[C@H](n1cc(C)c(=O)[nH]c1=O)O2
InChIInChI=1S/C12H17N3O6S/c1-3-12-5-22(19,20)14-7(8(12)16)10(21-12)15-4-6(2)9(17)13-11(15)18/h4,7-8,10,14,16H,3,5H2,1-2H3,(H,13,17,18)/t7-,8?,10+,12+/m0/s1
InChIKeyAXGNXTAPOMAQIO-GSZNKYFESA-N
XLogP-1.81
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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
1-[(5S,7R,8R)-5-ethyl-8-hydroxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 71228036
1-[(1R,5R,7R,8S)-8-hydroxy-5-(hydroxymethyl)-6-oxa-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 91339498
1-[(1S,3R,4R,7S)-1-ethyl-7-methyl-2-oxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 71261009
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
1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
1-[(3R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 154505722
1-[(1R,3R,7R)-7-hydroxy-1-(hydroxymethyl)-6-oxo-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 123272292
1-[(1S,5R,7R,8R)-8-hydroxy-5-(hydroxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 174149039
1-[(1R,3R,4R,6S,7S)-1-ethyl-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 71261254
(2S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde
CID 121487533
1-[8-hydroxy-5-(hydroxymethyl)-3-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 175709494

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@]12CS(=O)(=O)N[C@@H](C1O)[C@H](n1cc(C)c(=O)[nH]c1=O)O2.
What is the InChIKey of 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?
The InChIKey is AXGNXTAPOMAQIO-GSZNKYFESA-N. The full InChI is InChI=1S/C12H17N3O6S/c1-3-12-5-22(19,20)14-7(8(12)16)10(21-12)15-4-6(2)9(17)13-11(15)18/h4,7-8,10,14,16H,3,5H2,1-2H3,(H,13,17,18)/t7-,8?,10+,12+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 331.35 g/mol, XLogP of -1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118531886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).