[(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

C15H17FN2O9 — CID 172580519

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 2-methoxy-2-methylpropanoate
SMILESCOC(C)(C)C(=O)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C15H17FN2O9/c1-14(2,23-3)11(20)24-6-15(16)9-8(25-13(22)26-9)10(27-15)18-5-4-7(19)17-12(18)21/h4-5,8-10H,6H2,1-3H3,(H,17,19,21)/t8-,9+,10-,15-/m1/s1
InChIKeyJZIFEKLZUCKJIH-DRNSDYETSA-N
MW388.30 g/mol
LogP-0.40
Rot. Bonds5

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 2-methoxy-2-methylpropanoate

[(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 (PubChem CID 172580519) has the molecular formula C15H17FN2O9 and a molecular weight of 388.30 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 2-methoxy-2-methylpropanoate.

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 2-methoxy-2-methylpropanoate
PubChem CID172580519
Molecular FormulaC15H17FN2O9
Molecular Weight388.30 g/mol
Exact Mass388.09
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 2-methoxy-2-methylpropanoate
SMILESCOC(C)(C)C(=O)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C15H17FN2O9/c1-14(2,23-3)11(20)24-6-15(16)9-8(25-13(22)26-9)10(27-15)18-5-4-7(19)17-12(18)21/h4-5,8-10H,6H2,1-3H3,(H,17,19,21)/t8-,9+,10-,15-/m1/s1
InChIKeyJZIFEKLZUCKJIH-DRNSDYETSA-N
XLogP-0.40
TPSA135.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
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 2-methoxy-2-methylpropanoate with MolForge

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Related Compounds

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 4-(trifluoromethyl)benzoate
CID 172580611
[(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
[(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
[(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
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
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 123417539
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 677806
1-[(3aS,6R,6aR)-4,4-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrimidine-2,4-dione
CID 102238466
[(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

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 2-methoxy-2-methylpropanoate?
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 2-methoxy-2-methylpropanoate (CID 172580519) 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 2-methoxy-2-methylpropanoate.
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 2-methoxy-2-methylpropanoate?
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 2-methoxy-2-methylpropanoate is COC(C)(C)C(=O)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(=O)O[C@@H]21.
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 2-methoxy-2-methylpropanoate?
The InChIKey is JZIFEKLZUCKJIH-DRNSDYETSA-N. The full InChI is InChI=1S/C15H17FN2O9/c1-14(2,23-3)11(20)24-6-15(16)9-8(25-13(22)26-9)10(27-15)18-5-4-7(19)17-12(18)21/h4-5,8-10H,6H2,1-3H3,(H,17,19,21)/t8-,9+,10-,15-/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 2-methoxy-2-methylpropanoate?
[(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 has a molecular weight of 388.30 g/mol, XLogP of -0.40, 5 rotatable bonds, 1 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 2-methoxy-2-methylpropanoate is sourced from PubChem (CID 172580519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).