1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione

C11H14N2O5 — CID 58338739

IUPAC1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
SMILES[2H]C[C@@]12O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](OC1C)[C@H]2O
InChIInChI=1S/C11H14N2O5/c1-5-11(2)8(15)7(17-5)9(18-11)13-4-3-6(14)12-10(13)16/h3-5,7-9,15H,1-2H3,(H,12,14,16)/t5?,7-,8+,9+,11+/m0/s1/i2D
InChIKeyFAFWIULZUKHPPJ-KGACKICWSA-N
MW255.25 g/mol
LogP-1.03
Rot. Bonds2

About 1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione

1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione (PubChem CID 58338739) has the molecular formula C11H14N2O5 and a molecular weight of 255.25 g/mol. Its IUPAC name is 1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
PubChem CID58338739
Molecular FormulaC11H14N2O5
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
SMILES[2H]C[C@@]12O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](OC1C)[C@H]2O
InChIInChI=1S/C11H14N2O5/c1-5-11(2)8(15)7(17-5)9(18-11)13-4-3-6(14)12-10(13)16/h3-5,7-9,15H,1-2H3,(H,12,14,16)/t5?,7-,8+,9+,11+/m0/s1/i2D
InChIKeyFAFWIULZUKHPPJ-KGACKICWSA-N
XLogP-1.03
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 57120564
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 68506781
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 57259416
1-[(2R,5R)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70956068
1-[(2S,5S)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 69009867
1-[(2R,4S,5R)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953345
1-[(2R,3S,5R)-3,4-dihydroxy-4-methyl-5-(tritiomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 165155999
1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione
CID 71171817
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(3-methoxy-2-methyloxiran-2-yl)oxolan-2-yl]pyrimidine-2,4-dione
CID 87169976
[(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate
CID 13323334
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione (CID 58338739) is 1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione is [2H]C[C@@]12O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H](OC1C)[C@H]2O.
What is the InChIKey of 1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The InChIKey is FAFWIULZUKHPPJ-KGACKICWSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-5-11(2)8(15)7(17-5)9(18-11)13-4-3-6(14)12-10(13)16/h3-5,7-9,15H,1-2H3,(H,12,14,16)/t5?,7-,8+,9+,11+/m0/s1/i2D.
What are the key properties of 1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione has a molecular weight of 255.25 g/mol, XLogP of -1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,4S,7R)-1-(deuteriomethyl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 58338739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).