1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione

C12H17FN2O5 — CID 121325153

IUPAC1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione
SMILES[2H][C@@]1(O)[C@@]([2H])(CO)O[C@@H](n2c(C)c(C)c(=O)[nH]c2=O)[C@]1(C)F
InChIInChI=1S/C12H17FN2O5/c1-5-6(2)15(11(19)14-9(5)18)10-12(3,13)8(17)7(4-16)20-10/h7-8,10,16-17H,4H2,1-3H3,(H,14,18,19)/t7-,8-,10-,12-/m1/s1/i7D,8D
InChIKeyMFBGHYOJVHHKHD-TWPRLWJLSA-N
MW290.29 g/mol
LogP-0.87
Rot. Bonds2

About 1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione (PubChem CID 121325153) has the molecular formula C12H17FN2O5 and a molecular weight of 290.29 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione
PubChem CID121325153
Molecular FormulaC12H17FN2O5
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione
SMILES[2H][C@@]1(O)[C@@]([2H])(CO)O[C@@H](n2c(C)c(C)c(=O)[nH]c2=O)[C@]1(C)F
InChIInChI=1S/C12H17FN2O5/c1-5-6(2)15(11(19)14-9(5)18)10-12(3,13)8(17)7(4-16)20-10/h7-8,10,16-17H,4H2,1-3H3,(H,14,18,19)/t7-,8-,10-,12-/m1/s1/i7D,8D
InChIKeyMFBGHYOJVHHKHD-TWPRLWJLSA-N
XLogP-0.87
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,3R,4R,5R)-4,5-dideuterio-5-[deuterio(hydroxy)methyl]-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione
CID 121325140
1-(2,2-dimethylcyclopropyl)-6-hydroxy-5-methylpyrimidine-2,4-dione
CID 112599995
1-[3-fluoro-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91136916
1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione
CID 91459692
1-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 91153756
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
5-bromo-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]-6-methylpyrimidine-2,4-dione
CID 11035581
1-[(2R,3R,4S,5S)-2-deuterio-5-[dideuterio(hydroxy)methyl]-5-fluoro-3,4-dihydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 158346563
5-fluoro-1-[(2S,3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 69003717
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuterio(113C)methyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58463518
1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 141474074
5-[(2S,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methylpyrrolidin-2-yl]-1H-pyrimidine-2,4-dione
CID 90176329

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione (CID 121325153) is 1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione is [2H][C@@]1(O)[C@@]([2H])(CO)O[C@@H](n2c(C)c(C)c(=O)[nH]c2=O)[C@]1(C)F.
What is the InChIKey of 1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione?
The InChIKey is MFBGHYOJVHHKHD-TWPRLWJLSA-N. The full InChI is InChI=1S/C12H17FN2O5/c1-5-6(2)15(11(19)14-9(5)18)10-12(3,13)8(17)7(4-16)20-10/h7-8,10,16-17H,4H2,1-3H3,(H,14,18,19)/t7-,8-,10-,12-/m1/s1/i7D,8D.
What are the key properties of 1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione has a molecular weight of 290.29 g/mol, XLogP of -0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-4,5-dideuterio-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 121325153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).