1-[(2R,3R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5,6-dideuteriopyrimidine-2,4-dione

C10H10F3N5O6 — CID 90324308

IUPAC1-[(2R,3R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5,6-dideuteriopyrimidine-2,4-dione
SMILES[2H]c1c([2H])n([C@@H]2O[C@@](CO)(N=[N+]=[N-])C(O)[C@]2(O)C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C10H10F3N5O6/c11-10(12,13)9(23)5(21)8(3-19,16-17-14)24-6(9)18-2-1-4(20)15-7(18)22/h1-2,5-6,19,21,23H,3H2,(H,15,20,22)/t5?,6-,8-,9-/m1/s1/i1D,2D
InChIKeyCPULXIPOMKHZDP-RAXMKPQVSA-N
MW355.23 g/mol
LogP-1.28
Rot. Bonds3

About 1-[(2R,3R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5,6-dideuteriopyrimidine-2,4-dione

1-[(2R,3R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5,6-dideuteriopyrimidine-2,4-dione (PubChem CID 90324308) has the molecular formula C10H10F3N5O6 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5,6-dideuteriopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5,6-dideuteriopyrimidine-2,4-dione
PubChem CID90324308
Molecular FormulaC10H10F3N5O6
Molecular Weight355.23 g/mol
Exact Mass355.07
IUPAC Name1-[(2R,3R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5,6-dideuteriopyrimidine-2,4-dione
SMILES[2H]c1c([2H])n([C@@H]2O[C@@](CO)(N=[N+]=[N-])C(O)[C@]2(O)C(F)(F)F)c(=O)[nH]c1=O
InChIInChI=1S/C10H10F3N5O6/c11-10(12,13)9(23)5(21)8(3-19,16-17-14)24-6(9)18-2-1-4(20)15-7(18)22/h1-2,5-6,19,21,23H,3H2,(H,15,20,22)/t5?,6-,8-,9-/m1/s1/i1D,2D
InChIKeyCPULXIPOMKHZDP-RAXMKPQVSA-N
XLogP-1.28
TPSA173.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,5R)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-dideuteriopyrimidine-2,4-dione
CID 90324318
1-[(2S,5S)-5-azido-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123452289
1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 56959461
1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 42637091
1-[(2S,5S)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123987863
1-[5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 25050792
1-[(2R,3R,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 91885104
1-[(2R,3S,4S,5R)-5-azido-4-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 56961027
1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 175678243
1-[(2S,3R,4S,5R)-5-azido-2-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175698433
1-[(2R,3S,4R,5S)-5-azido-3-fluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54768899
1-[(2R,4R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 122450028

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5,6-dideuteriopyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5,6-dideuteriopyrimidine-2,4-dione (CID 90324308) is 1-[(2R,3R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5,6-dideuteriopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5,6-dideuteriopyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5,6-dideuteriopyrimidine-2,4-dione is [2H]c1c([2H])n([C@@H]2O[C@@](CO)(N=[N+]=[N-])C(O)[C@]2(O)C(F)(F)F)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5,6-dideuteriopyrimidine-2,4-dione?
The InChIKey is CPULXIPOMKHZDP-RAXMKPQVSA-N. The full InChI is InChI=1S/C10H10F3N5O6/c11-10(12,13)9(23)5(21)8(3-19,16-17-14)24-6(9)18-2-1-4(20)15-7(18)22/h1-2,5-6,19,21,23H,3H2,(H,15,20,22)/t5?,6-,8-,9-/m1/s1/i1D,2D.
What are the key properties of 1-[(2R,3R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5,6-dideuteriopyrimidine-2,4-dione?
1-[(2R,3R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5,6-dideuteriopyrimidine-2,4-dione has a molecular weight of 355.23 g/mol, XLogP of -1.28, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)-3-(trifluoromethyl)oxolan-2-yl]-5,6-dideuteriopyrimidine-2,4-dione is sourced from PubChem (CID 90324308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).