[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate

C14H11FN4O8 — CID 172580467

IUPAC[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate
SMILESO=C1O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@](F)(COC(=O)c3cnc[nH]3)[C@H]2O1
InChIInChI=1S/C14H11FN4O8/c15-14(4-24-11(21)6-3-16-5-17-6)9-8(25-13(23)26-9)10(27-14)19-2-1-7(20)18-12(19)22/h1-3,5,8-10H,4H2,(H,16,17)(H,18,20,22)/t8-,9+,10-,14-/m1/s1
InChIKeyZHJYSWVFLOHYBF-QOBXEIRBSA-N
MW382.26 g/mol
LogP-0.78
Rot. Bonds4

About [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate

[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate (PubChem CID 172580467) has the molecular formula C14H11FN4O8 and a molecular weight of 382.26 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate.

Molecular Properties

Compound Name[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate
PubChem CID172580467
Molecular FormulaC14H11FN4O8
Molecular Weight382.26 g/mol
Exact Mass382.06
IUPAC Name[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate
SMILESO=C1O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@](F)(COC(=O)c3cnc[nH]3)[C@H]2O1
InChIInChI=1S/C14H11FN4O8/c15-14(4-24-11(21)6-3-16-5-17-6)9-8(25-13(23)26-9)10(27-14)19-2-1-7(20)18-12(19)22/h1-3,5,8-10H,4H2,(H,16,17)(H,18,20,22)/t8-,9+,10-,14-/m1/s1
InChIKeyZHJYSWVFLOHYBF-QOBXEIRBSA-N
XLogP-0.78
TPSA154.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate with MolForge

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Related Compounds

[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate
CID 172580611
O-[[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl] 2-methylpropanethioate
CID 172580781
[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 2-methoxy-2-methylpropanoate
CID 172580519
[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (E)-3-phenylprop-2-enoate
CID 177261112
[(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 137381150
[(3aS,4S,6R,6aR)-6-[3-(2,2-dimethylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate
CID 177260957
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 123417539
1-[(3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118233305
[(3aS,4S,6R,6aR)-4-fluoro-6-[3-(2-methylpropanoyloxymethyl)-2,4-dioxopyrimidin-1-yl]-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl cyclohexanecarboxylate
CID 177260959
[(2S,4S,5R)-4-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2,3-difluoro-4-methyloxolan-2-yl]methyl benzoate
CID 126723883
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate
CID 172580493
[(2S,3S,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 90254332

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate?
The IUPAC name of [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate (CID 172580467) is [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate.
What is the SMILES notation for [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate?
The canonical SMILES for [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate is O=C1O[C@H]2[C@H](n3ccc(=O)[nH]c3=O)O[C@](F)(COC(=O)c3cnc[nH]3)[C@H]2O1.
What is the InChIKey of [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate?
The InChIKey is ZHJYSWVFLOHYBF-QOBXEIRBSA-N. The full InChI is InChI=1S/C14H11FN4O8/c15-14(4-24-11(21)6-3-16-5-17-6)9-8(25-13(23)26-9)10(27-14)19-2-1-7(20)18-12(19)22/h1-3,5,8-10H,4H2,(H,16,17)(H,18,20,22)/t8-,9+,10-,14-/m1/s1.
What are the key properties of [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate?
[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate has a molecular weight of 382.26 g/mol, XLogP of -0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 1H-imidazole-5-carboxylate is sourced from PubChem (CID 172580467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).