1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

C13H18N2O5 — CID 71261259

IUPAC1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@]3(CO)[C@H](C)O[C@@H]2[C@@H]3C)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N2O5/c1-6-4-15(12(18)14-10(6)17)11-9-7(2)13(5-16,20-11)8(3)19-9/h4,7-9,11,16H,5H2,1-3H3,(H,14,17,18)/t7-,8-,9+,11+,13+/m0/s1
InChIKeyHKFOKGFQMGSTHZ-UGGXKRBESA-N
MW282.30 g/mol
LogP-0.47
Rot. Bonds2

About 1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione

1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 71261259) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
PubChem CID71261259
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2O[C@@]3(CO)[C@H](C)O[C@@H]2[C@@H]3C)c(=O)[nH]c1=O
InChIInChI=1S/C13H18N2O5/c1-6-4-15(12(18)14-10(6)17)11-9-7(2)13(5-16,20-11)8(3)19-9/h4,7-9,11,16H,5H2,1-3H3,(H,14,17,18)/t7-,8-,9+,11+,13+/m0/s1
InChIKeyHKFOKGFQMGSTHZ-UGGXKRBESA-N
XLogP-0.47
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[8-hydroxy-5-(hydroxymethyl)-3-methyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione
CID 175709494
1-[(1S,3R)-7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione
CID 89495452
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-[(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,2S,4S,5S)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98140360
1-[(2R,3R,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10490207
[(1R,3R,4R,5S,6S,7S)-7-hydroxy-1-(hydroxymethyl)-5-methyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate
CID 42639515
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
(2R,5R)-3-hydroxy-2-(hydroxymethyl)-4-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 68992819
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione (CID 71261259) is 1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@@]3(CO)[C@H](C)O[C@@H]2[C@@H]3C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is HKFOKGFQMGSTHZ-UGGXKRBESA-N. The full InChI is InChI=1S/C13H18N2O5/c1-6-4-15(12(18)14-10(6)17)11-9-7(2)13(5-16,20-11)8(3)19-9/h4,7-9,11,16H,5H2,1-3H3,(H,14,17,18)/t7-,8-,9+,11+,13+/m0/s1.
What are the key properties of 1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione?
1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 282.30 g/mol, XLogP of -0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,4R,6S,7S)-1-(hydroxymethyl)-6,7-dimethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 71261259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).