1-[(2R,3R,3aR,6S,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-fluoropyrimidine-2,4-dione

C10H9FN2O7 — CID 23261448

IUPAC1-[(2R,3R,3aR,6S,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=C1O[C@@H]2[C@@H](O)[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2[C@@H]1O
InChIInChI=1S/C10H9FN2O7/c11-2-1-13(10(18)12-7(2)16)8-3(14)5-6(19-8)4(15)9(17)20-5/h1,3-6,8,14-15H,(H,12,16,18)/t3-,4+,5-,6-,8-/m1/s1
InChIKeyLYTHELIUVFAGBH-KYRVAOBLSA-N
MW288.19 g/mol
LogP-2.78
Rot. Bonds1

About 1-[(2R,3R,3aR,6S,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[(2R,3R,3aR,6S,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 23261448) has the molecular formula C10H9FN2O7 and a molecular weight of 288.19 g/mol. Its IUPAC name is 1-[(2R,3R,3aR,6S,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,3aR,6S,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID23261448
Molecular FormulaC10H9FN2O7
Molecular Weight288.19 g/mol
Exact Mass288.04
IUPAC Name1-[(2R,3R,3aR,6S,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=C1O[C@@H]2[C@@H](O)[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2[C@@H]1O
InChIInChI=1S/C10H9FN2O7/c11-2-1-13(10(18)12-7(2)16)8-3(14)5-6(19-8)4(15)9(17)20-5/h1,3-6,8,14-15H,(H,12,16,18)/t3-,4+,5-,6-,8-/m1/s1
InChIKeyLYTHELIUVFAGBH-KYRVAOBLSA-N
XLogP-2.78
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 5-2.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2R,4R,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro(213C,1,3-15N2)pyrimidine-2,4-dione
CID 71315472
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
1-[(2R,5R)-5-(dideuteriomethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 71684674
1-[(2R,3R,4S,5R)-5-deuterio-5-(dideuteriomethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 131708567
5-fluoro-1-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]pyrimidine-2,4-dione
CID 26501923
1-(3,4-dihydroxy-5,5-dimethyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
CID 20605137
1-[(2S,3R,5S)-4,4-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 11716120
1-[(3aS,4S,6R,7R,7aS)-7-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-5-fluoropyrimidine-2,4-dione
CID 102312110
(2S)-2-[(2R,3S,4S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetamide
CID 7093307
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 14530807
2-aminoacetic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 67362589
1-[(2R,3R,4S,5S)-4-azido-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7074855

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,3aR,6S,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,3aR,6S,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 23261448) is 1-[(2R,3R,3aR,6S,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,3aR,6S,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,3aR,6S,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-fluoropyrimidine-2,4-dione is O=C1O[C@@H]2[C@@H](O)[C@H](n3cc(F)c(=O)[nH]c3=O)O[C@@H]2[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,3aR,6S,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is LYTHELIUVFAGBH-KYRVAOBLSA-N. The full InChI is InChI=1S/C10H9FN2O7/c11-2-1-13(10(18)12-7(2)16)8-3(14)5-6(19-8)4(15)9(17)20-5/h1,3-6,8,14-15H,(H,12,16,18)/t3-,4+,5-,6-,8-/m1/s1.
What are the key properties of 1-[(2R,3R,3aR,6S,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-fluoropyrimidine-2,4-dione?
1-[(2R,3R,3aR,6S,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 288.19 g/mol, XLogP of -2.78, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,3aR,6S,6aR)-3,6-dihydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 23261448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).