1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone

C19H26N2O9S — CID 141402825

IUPAC1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone
SMILES[2H]C(=O)COC[C@H]1OC(N2C=CC(SC)=NC2)[C@@H](OCC([2H])=O)[C@@H](OCC([2H])=O)[C@@H]1OCC([2H])=O
InChIInChI=1S/C19H26N2O9S/c1-31-15-2-3-21(13-20-15)19-18(29-11-7-25)17(28-10-6-24)16(27-9-5-23)14(30-19)12-26-8-4-22/h2-7,14,16-19H,8-13H2,1H3/t14-,16-,17+,18+,19?/m1/s1/i4D,5D,6D,7D
InChIKeyYYMGFQKUMGOIBB-NSUOAVDLSA-N
MW462.51 g/mol
LogP-0.77
Rot. Bonds14

About 1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone

1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone (PubChem CID 141402825) has the molecular formula C19H26N2O9S and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone
PubChem CID141402825
Molecular FormulaC19H26N2O9S
Molecular Weight462.51 g/mol
Exact Mass462.16
IUPAC Name1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone
SMILES[2H]C(=O)COC[C@H]1OC(N2C=CC(SC)=NC2)[C@@H](OCC([2H])=O)[C@@H](OCC([2H])=O)[C@@H]1OCC([2H])=O
InChIInChI=1S/C19H26N2O9S/c1-31-15-2-3-21(13-20-15)19-18(29-11-7-25)17(28-10-6-24)16(27-9-5-23)14(30-19)12-26-8-4-22/h2-7,14,16-19H,8-13H2,1H3/t14-,16-,17+,18+,19?/m1/s1/i4D,5D,6D,7D
InChIKeyYYMGFQKUMGOIBB-NSUOAVDLSA-N
XLogP-0.77
TPSA130.03 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 11060023
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 11113702
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-methylsulfanyl-2-sulfanylidenepyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 71745676

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone?
The IUPAC name of 1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone (CID 141402825) is 1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone.
What is the SMILES notation for 1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone?
The canonical SMILES for 1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone is [2H]C(=O)COC[C@H]1OC(N2C=CC(SC)=NC2)[C@@H](OCC([2H])=O)[C@@H](OCC([2H])=O)[C@@H]1OCC([2H])=O.
What is the InChIKey of 1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone?
The InChIKey is YYMGFQKUMGOIBB-NSUOAVDLSA-N. The full InChI is InChI=1S/C19H26N2O9S/c1-31-15-2-3-21(13-20-15)19-18(29-11-7-25)17(28-10-6-24)16(27-9-5-23)14(30-19)12-26-8-4-22/h2-7,14,16-19H,8-13H2,1H3/t14-,16-,17+,18+,19?/m1/s1/i4D,5D,6D,7D.
What are the key properties of 1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone?
1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone has a molecular weight of 462.51 g/mol, XLogP of -0.77, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2-[[(2R,3R,4S,5S)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-(4-methylsulfanyl-2H-pyrimidin-1-yl)oxan-2-yl]methoxy]ethanone is sourced from PubChem (CID 141402825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).