3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one

C9H12F2N2O5 — CID 162572960

IUPAC3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one
SMILESO=C1NC(O)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C9H12F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4-7,14-16H,3H2,(H,12,17)/t4-,5?,6-,7-/m1/s1
InChIKeyVLKLGJWECOUFKR-GFEXSSHISA-N
MW266.20 g/mol
LogP-1.44
Rot. Bonds2

About 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one

3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one (PubChem CID 162572960) has the molecular formula C9H12F2N2O5 and a molecular weight of 266.20 g/mol. Its IUPAC name is 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one
PubChem CID162572960
Molecular FormulaC9H12F2N2O5
Molecular Weight266.20 g/mol
Exact Mass266.07
IUPAC Name3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one
SMILESO=C1NC(O)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C9H12F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4-7,14-16H,3H2,(H,12,17)/t4-,5?,6-,7-/m1/s1
InChIKeyVLKLGJWECOUFKR-GFEXSSHISA-N
XLogP-1.44
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-trimethylsilyl-1H-pyrimidin-2-one
CID 152781328
3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one
CID 129152249
[(9Z,12Z)-octadeca-9,12-dienyl] N'-[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]carbamimidate
CID 59516348
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
CID 25229672
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;(4R)-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
CID 161319637
4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one
CID 170898620
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 122453706
(5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 157058662
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
CID 122372739
1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 162572157
carbon dioxide;3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[methyl-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one
CID 160727475

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one?
The IUPAC name of 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one (CID 162572960) is 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one is O=C1NC(O)C=CN1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F.
What is the InChIKey of 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one?
The InChIKey is VLKLGJWECOUFKR-GFEXSSHISA-N. The full InChI is InChI=1S/C9H12F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4-7,14-16H,3H2,(H,12,17)/t4-,5?,6-,7-/m1/s1.
What are the key properties of 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one?
3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one has a molecular weight of 266.20 g/mol, XLogP of -1.44, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 162572960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).