1-[(2S,5S)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione

C11H12F2N2O6 — CID 57109669

IUPAC1-[(2S,5S)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2O[C@@H](CO)C(O)C2=C(F)F)cc1CO
InChIInChI=1S/C11H12F2N2O6/c12-8(13)6-7(18)5(3-17)21-10(6)15-1-4(2-16)9(19)14-11(15)20/h1,5,7,10,16-18H,2-3H2,(H,14,19,20)/t5-,7?,10-/m0/s1
InChIKeyGFKBNIAKJNQYRY-VRBQQETQSA-N
MW306.22 g/mol
LogP-1.57
Rot. Bonds3

About 1-[(2S,5S)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione

1-[(2S,5S)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione (PubChem CID 57109669) has the molecular formula C11H12F2N2O6 and a molecular weight of 306.22 g/mol. Its IUPAC name is 1-[(2S,5S)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,5S)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione
PubChem CID57109669
Molecular FormulaC11H12F2N2O6
Molecular Weight306.22 g/mol
Exact Mass306.07
IUPAC Name1-[(2S,5S)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2O[C@@H](CO)C(O)C2=C(F)F)cc1CO
InChIInChI=1S/C11H12F2N2O6/c12-8(13)6-7(18)5(3-17)21-10(6)15-1-4(2-16)9(19)14-11(15)20/h1,5,7,10,16-18H,2-3H2,(H,14,19,20)/t5-,7?,10-/m0/s1
InChIKeyGFKBNIAKJNQYRY-VRBQQETQSA-N
XLogP-1.57
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 5-1.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-sulfanylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22868514
5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]pyrimidine-2,4-dione
CID 14410723
1-[(2R,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57133371
1-[(2R,4S,5R)-3-ethylidene-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54518307
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-hydroxyethyl)pyrimidine-2,4-dione
CID 57210215
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030
1-[(2R,3S,4R,5R)-4-bromo-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidine-2,4-dione
CID 67463464
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
CID 122372739
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-4-sulfanylidenepyrimidin-2-one
CID 71594712
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5S)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,5S)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione (CID 57109669) is 1-[(2S,5S)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,5S)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,5S)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)C(O)C2=C(F)F)cc1CO.
What is the InChIKey of 1-[(2S,5S)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione?
The InChIKey is GFKBNIAKJNQYRY-VRBQQETQSA-N. The full InChI is InChI=1S/C11H12F2N2O6/c12-8(13)6-7(18)5(3-17)21-10(6)15-1-4(2-16)9(19)14-11(15)20/h1,5,7,10,16-18H,2-3H2,(H,14,19,20)/t5-,7?,10-/m0/s1.
What are the key properties of 1-[(2S,5S)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione?
1-[(2S,5S)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione has a molecular weight of 306.22 g/mol, XLogP of -1.57, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5S)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 57109669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).