1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione

C9H9FN2O4 — CID 10799340

IUPAC1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2C[C@@H]3OC[C@@H]3O2)cc1F
InChIInChI=1S/C9H9FN2O4/c10-4-2-12(9(14)11-8(4)13)7-1-5-6(16-7)3-15-5/h2,5-7H,1,3H2,(H,11,13,14)/t5-,6-,7-/m0/s1
InChIKeyKNSVYTQHCQXIDC-ACZMJKKPSA-N
MW228.18 g/mol
LogP-0.64
Rot. Bonds1

About 1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione

1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 10799340) has the molecular formula C9H9FN2O4 and a molecular weight of 228.18 g/mol. Its IUPAC name is 1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID10799340
Molecular FormulaC9H9FN2O4
Molecular Weight228.18 g/mol
Exact Mass228.05
IUPAC Name1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2C[C@@H]3OC[C@@H]3O2)cc1F
InChIInChI=1S/C9H9FN2O4/c10-4-2-12(9(14)11-8(4)13)7-1-5-6(16-7)3-15-5/h2,5-7H,1,3H2,(H,11,13,14)/t5-,6-,7-/m0/s1
InChIKeyKNSVYTQHCQXIDC-ACZMJKKPSA-N
XLogP-0.64
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione
CID 90663802
5-fluoro-1-(oxolan-2-yl)(213C,1,3-15N2)pyrimidine-2,4-dione
CID 71434333
(5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
CID 70610848
5-fluoro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14541189
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739
4-amino-1-[(1R,3R,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidin-2-one
CID 161321832
1-[(2R,5R)-4-deuterio-5-[dideuterio(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 171391596
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 66863184
5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 11967954
1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione
CID 139330564
5-fluoro-1-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]pyrimidine-2,4-dione
CID 26501923

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione (CID 10799340) is 1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2C[C@@H]3OC[C@@H]3O2)cc1F.
What is the InChIKey of 1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is KNSVYTQHCQXIDC-ACZMJKKPSA-N. The full InChI is InChI=1S/C9H9FN2O4/c10-4-2-12(9(14)11-8(4)13)7-1-5-6(16-7)3-15-5/h2,5-7H,1,3H2,(H,11,13,14)/t5-,6-,7-/m0/s1.
What are the key properties of 1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione?
1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 228.18 g/mol, XLogP of -0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 10799340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).