4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one

C15H23N3O4 — CID 155300674

IUPAC4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one
SMILESCc1cn(C2O[C@@]3(CO)COC2C3C(C)(C)C)c(=O)nc1N
InChIInChI=1S/C15H23N3O4/c1-8-5-18(13(20)17-11(8)16)12-9-10(14(2,3)4)15(6-19,22-12)7-21-9/h5,9-10,12,19H,6-7H2,1-4H3,(H2,16,17,20)/t9?,10?,12?,15-/m0/s1
InChIKeyWDGBOVAYAVTKQF-IHVXAIFWSA-N
MW309.37 g/mol
LogP0.45
Rot. Bonds2

About 4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one

4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one (PubChem CID 155300674) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one
PubChem CID155300674
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one
SMILESCc1cn(C2O[C@@]3(CO)COC2C3C(C)(C)C)c(=O)nc1N
InChIInChI=1S/C15H23N3O4/c1-8-5-18(13(20)17-11(8)16)12-9-10(14(2,3)4)15(6-19,22-12)7-21-9/h5,9-10,12,19H,6-7H2,1-4H3,(H2,16,17,20)/t9?,10?,12?,15-/m0/s1
InChIKeyWDGBOVAYAVTKQF-IHVXAIFWSA-N
XLogP0.45
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
[(1S,3R,7R)-3-(6-aminopurin-9-yl)-7-tert-butyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 155640394
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 66725718
4-amino-1-[(1R,5S,7R,8S)-5-(2,2-dimethylpropyl)-8-[(2-methylpropan-2-yl)oxy]-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one
CID 161465603
4-amino-1-[(5S,7R)-5-(2,2-dimethylpropyl)-8-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one
CID 162049806
[(5S,7R)-7-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-5-(2-methylpropyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] tert-butyl hydrogen phosphate
CID 174024973
[(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-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one
CID 166980066
1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
4-amino-1-[(1S,3R,7R)-1-ethyl-7-prop-2-ynoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one;1-[(1S,3R,7R)-1-ethyl-7-prop-2-ynoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 159443570
4-amino-1-[(1S,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidin-2-one
CID 71042312
1-[(1S,3R,4R,7S)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyridin-2-one
CID 101211563

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one?
The IUPAC name of 4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one (CID 155300674) is 4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one is Cc1cn(C2O[C@@]3(CO)COC2C3C(C)(C)C)c(=O)nc1N.
What is the InChIKey of 4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one?
The InChIKey is WDGBOVAYAVTKQF-IHVXAIFWSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-8-5-18(13(20)17-11(8)16)12-9-10(14(2,3)4)15(6-19,22-12)7-21-9/h5,9-10,12,19H,6-7H2,1-4H3,(H2,16,17,20)/t9?,10?,12?,15-/m0/s1.
What are the key properties of 4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one?
4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one has a molecular weight of 309.37 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 155300674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).