1-[(2R,3S,5S)-5-deuteriocarbonyl-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione

C11H14N2O5 — CID 164948073

IUPAC1-[(2R,3S,5S)-5-deuteriocarbonyl-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILES[2H]C(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1C
InChIInChI=1S/C11H14N2O5/c1-6-7(5-14)18-10(9(6)17-2)13-4-3-8(15)12-11(13)16/h3-7,9-10H,1-2H3,(H,12,15,16)/t6?,7-,9+,10-/m1/s1/i5D
InChIKeySVVONHJXUWCYAG-RXQJSLCWSA-N
MW255.25 g/mol
LogP-0.72
Rot. Bonds3

About 1-[(2R,3S,5S)-5-deuteriocarbonyl-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3S,5S)-5-deuteriocarbonyl-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 164948073) has the molecular formula C11H14N2O5 and a molecular weight of 255.25 g/mol. Its IUPAC name is 1-[(2R,3S,5S)-5-deuteriocarbonyl-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,5S)-5-deuteriocarbonyl-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID164948073
Molecular FormulaC11H14N2O5
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name1-[(2R,3S,5S)-5-deuteriocarbonyl-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILES[2H]C(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1C
InChIInChI=1S/C11H14N2O5/c1-6-7(5-14)18-10(9(6)17-2)13-4-3-8(15)12-11(13)16/h3-7,9-10H,1-2H3,(H,12,15,16)/t6?,7-,9+,10-/m1/s1/i5D
InChIKeySVVONHJXUWCYAG-RXQJSLCWSA-N
XLogP-0.72
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S,5S)-5-[(1S)-1-hydroxyethyl]-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 174080126
[[(E)-1,2-dideuterio-2-[(2S,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-methyloxolan-2-yl]ethenyl]-(phosphorosooxymethyl)phosphoryl]oxy-methyl-oxophosphanium
CID 167532440
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-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347
1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 164958906
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
1-[(2R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70658640
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
1-[(2R,4R,5S)-5-ethoxy-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 175618494

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5S)-5-deuteriocarbonyl-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,5S)-5-deuteriocarbonyl-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 164948073) is 1-[(2R,3S,5S)-5-deuteriocarbonyl-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,5S)-5-deuteriocarbonyl-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,5S)-5-deuteriocarbonyl-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione is [2H]C(=O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)C1C.
What is the InChIKey of 1-[(2R,3S,5S)-5-deuteriocarbonyl-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is SVVONHJXUWCYAG-RXQJSLCWSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-6-7(5-14)18-10(9(6)17-2)13-4-3-8(15)12-11(13)16/h3-7,9-10H,1-2H3,(H,12,15,16)/t6?,7-,9+,10-/m1/s1/i5D.
What are the key properties of 1-[(2R,3S,5S)-5-deuteriocarbonyl-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3S,5S)-5-deuteriocarbonyl-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 255.25 g/mol, XLogP of -0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5S)-5-deuteriocarbonyl-3-methoxy-4-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 164948073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).