1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

C11H14N2O6 — CID 89495452

IUPAC1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@]3(CO)COC2C3O)c(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O6/c1-5-2-13(10(17)12-8(5)16)9-6-7(15)11(3-14,19-9)4-18-6/h2,6-7,9,14-15H,3-4H2,1H3,(H,12,16,17)/t6?,7?,9-,11+/m1/s1
InChIKeyTYYUAZVXLRMUMN-BWRZVIMISA-N
MW270.24 g/mol
LogP-2.14
Rot. Bonds2

About 1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 89495452) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is 1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
PubChem CID89495452
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@]3(CO)COC2C3O)c(=O)[nH]c1=O
InChIInChI=1S/C11H14N2O6/c1-5-2-13(10(17)12-8(5)16)9-6-7(15)11(3-14,19-9)4-18-6/h2,6-7,9,14-15H,3-4H2,1H3,(H,12,16,17)/t6?,7?,9-,11+/m1/s1
InChIKeyTYYUAZVXLRMUMN-BWRZVIMISA-N
XLogP-2.14
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-2.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[(1S,3R,4S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]acetic acid
CID 174071290
1-[8-hydroxy-5-(hydroxymethyl)-3-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 175709494
[(1R,3R,7R)-7-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 153434502
[(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
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-[(1S,3R)-7-butoxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495451
1-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-iodopyrimidine-2,4-dione
CID 159283519
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,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one;yttrium
CID 58667787
1-[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 15374271
1-[(1R)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 167109193

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (CID 89495452) is 1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@@]3(CO)COC2C3O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is TYYUAZVXLRMUMN-BWRZVIMISA-N. The full InChI is InChI=1S/C11H14N2O6/c1-5-2-13(10(17)12-8(5)16)9-6-7(15)11(3-14,19-9)4-18-6/h2,6-7,9,14-15H,3-4H2,1H3,(H,12,16,17)/t6?,7?,9-,11+/m1/s1.
What are the key properties of 1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 270.24 g/mol, XLogP of -2.14, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 89495452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).