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

C20H33N3O4 — CID 161465603

IUPAC4-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
SMILESCc1cn([C@@H]2O[C@@]3(CC(C)(C)C)CCO[C@@H]2[C@@H]3OC(C)(C)C)c(=O)nc1N
InChIInChI=1S/C20H33N3O4/c1-12-10-23(17(24)22-15(12)21)16-13-14(26-19(5,6)7)20(27-16,8-9-25-13)11-18(2,3)4/h10,13-14,16H,8-9,11H2,1-7H3,(H2,21,22,24)/t13-,14+,16-,20-/m1/s1
InChIKeyGDJOFPXTXQUKPE-FKEXNYPISA-N
MW379.50 g/mol
LogP2.81
Rot. Bonds3

About 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

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 (PubChem CID 161465603) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID161465603
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name4-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
SMILESCc1cn([C@@H]2O[C@@]3(CC(C)(C)C)CCO[C@@H]2[C@@H]3OC(C)(C)C)c(=O)nc1N
InChIInChI=1S/C20H33N3O4/c1-12-10-23(17(24)22-15(12)21)16-13-14(26-19(5,6)7)20(27-16,8-9-25-13)11-18(2,3)4/h10,13-14,16H,8-9,11H2,1-7H3,(H2,21,22,24)/t13-,14+,16-,20-/m1/s1
InChIKeyGDJOFPXTXQUKPE-FKEXNYPISA-N
XLogP2.81
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
4-amino-1-[(5R)-8-methoxy-5-(nitrosomethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one
CID 166980066
[(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-[(1S)-7-tert-butyl-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidin-2-one
CID 155300674
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
4-amino-1-[(1S,5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidin-2-one;1-[(1S,5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5S,7R)-5-ethyl-8-methoxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;[(1S,5S,7R)-5-ethyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,6-dioxabicyclo[3.2.1]octan-8-yl] methyl hydrogen phosphate
CID 159400628
2-amino-9-[(1S,3R,4S)-1-(2,2-dimethylpropyl)-7-[(2-methylpropan-2-yl)oxy]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 136621847
2-amino-9-[(1S,3R,4R,7S)-1-(2,2-dimethylpropyl)-7-[(2-methylpropan-2-yl)oxy]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 158344429
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-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one
CID 168834113
4-amino-1-[(2R,4S,5R)-5-(2,2-dimethylpropyl)-3-(2-methoxyethoxy)-4-[(2-methylpropan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidin-2-one
CID 153457446

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cn([C@@H]2O[C@@]3(CC(C)(C)C)CCO[C@@H]2[C@@H]3OC(C)(C)C)c(=O)nc1N.
What is the InChIKey of 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?
The InChIKey is GDJOFPXTXQUKPE-FKEXNYPISA-N. The full InChI is InChI=1S/C20H33N3O4/c1-12-10-23(17(24)22-15(12)21)16-13-14(26-19(5,6)7)20(27-16,8-9-25-13)11-18(2,3)4/h10,13-14,16H,8-9,11H2,1-7H3,(H2,21,22,24)/t13-,14+,16-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 379.50 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161465603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).