3-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione

C12H17NO5 — CID 163565652

IUPAC3-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione
SMILES[2H]OCC1OC(C2C=C(C)C(=O)N(C)C2=O)CC1O
InChIInChI=1S/C12H17NO5/c1-6-3-7(12(17)13(2)11(6)16)9-4-8(15)10(5-14)18-9/h3,7-10,14-15H,4-5H2,1-2H3/i14D
InChIKeyAJGMGODBEXTETO-FCFVPJCTSA-N
MW256.28 g/mol
LogP-0.94
Rot. Bonds3

About 3-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione

3-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione (PubChem CID 163565652) has the molecular formula C12H17NO5 and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name3-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione
PubChem CID163565652
Molecular FormulaC12H17NO5
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name3-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione
SMILES[2H]OCC1OC(C2C=C(C)C(=O)N(C)C2=O)CC1O
InChIInChI=1S/C12H17NO5/c1-6-3-7(12(17)13(2)11(6)16)9-4-8(15)10(5-14)18-9/h3,7-10,14-15H,4-5H2,1-2H3/i14D
InChIKeyAJGMGODBEXTETO-FCFVPJCTSA-N
XLogP-0.94
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[5-(1,5-dimethyl-2,6-dioxo-3H-pyridin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxymethylboronic acid;3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione
CID 163958352
1-[(2R,5R)-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57086822
3-(5-ethyl-4-hydroxyoxolan-2-yl)-5-methyl-3H-pyridine-2,6-dione
CID 58672709
1-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 118403474
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one
CID 18650320
5-ethenyl-3-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyridine-2,6-dione
CID 24883911
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-4-sulfanylidenepyrimidin-2-one
CID 22875283
[hydroxy-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphinous acid
CID 174040869
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-3H-pyridine-2,6-dione
CID 129263624
2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-6-one
CID 21036329

Frequently Asked Questions

What is the IUPAC name of 3-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione?
The IUPAC name of 3-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione (CID 163565652) is 3-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione.
What is the SMILES notation for 3-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione?
The canonical SMILES for 3-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione is [2H]OCC1OC(C2C=C(C)C(=O)N(C)C2=O)CC1O.
What is the InChIKey of 3-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione?
The InChIKey is AJGMGODBEXTETO-FCFVPJCTSA-N. The full InChI is InChI=1S/C12H17NO5/c1-6-3-7(12(17)13(2)11(6)16)9-4-8(15)10(5-14)18-9/h3,7-10,14-15H,4-5H2,1-2H3/i14D.
What are the key properties of 3-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione?
3-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione has a molecular weight of 256.28 g/mol, XLogP of -0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-1,5-dimethyl-3H-pyridine-2,6-dione is sourced from PubChem (CID 163565652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).