1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione

C17H25FN2O5 — CID 58492809

IUPAC1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
SMILESCC(C)(C)OC[C@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)C2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H25FN2O5/c1-16(2,3)23-8-9-6-11(13-12(9)24-17(4,5)25-13)20-7-10(18)14(21)19-15(20)22/h7,9,11-13H,6,8H2,1-5H3,(H,19,21,22)/t9-,11-,12+,13?/m1/s1
InChIKeyATLODVJHJKAKQG-MDFVCYEDSA-N
MW356.39 g/mol
LogP1.57
Rot. Bonds3

About 1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione

1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 58492809) has the molecular formula C17H25FN2O5 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID58492809
Molecular FormulaC17H25FN2O5
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
SMILESCC(C)(C)OC[C@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)C2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H25FN2O5/c1-16(2,3)23-8-9-6-11(13-12(9)24-17(4,5)25-13)20-7-10(18)14(21)19-15(20)22/h7,9,11-13H,6,8H2,1-5H3,(H,19,21,22)/t9-,11-,12+,13?/m1/s1
InChIKeyATLODVJHJKAKQG-MDFVCYEDSA-N
XLogP1.57
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
CID 71527739
1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxycyclobutyl]-5-fluoropyrimidine-2,4-dione
CID 14796830
[[4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 126639477
1-[(3aR,6S,7S,7aS)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-fluoropyrimidine-2,4-dione
CID 52916335
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
[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 22821026
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 174150744
2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 76803060
5-fluoro-1-[2-(1-hydroxybutyl)-3-(hydroxymethyl)cyclobutyl]pyrimidine-2,4-dione
CID 67910696
1-(3,4-dihydroxy-5,5-dimethyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
CID 20605137
1-[(4aR,6R,7S,8R,8aR)-8-fluoro-7-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-fluoropyrimidine-2,4-dione
CID 11493711
5-fluoro-1-[(3S,4S)-4-(hydroxymethyl)thiolan-3-yl]pyrimidine-2,4-dione
CID 102087265

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione (CID 58492809) is 1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione is CC(C)(C)OC[C@H]1C[C@@H](n2cc(F)c(=O)[nH]c2=O)C2OC(C)(C)O[C@H]21.
What is the InChIKey of 1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is ATLODVJHJKAKQG-MDFVCYEDSA-N. The full InChI is InChI=1S/C17H25FN2O5/c1-16(2,3)23-8-9-6-11(13-12(9)24-17(4,5)25-13)20-7-10(18)14(21)19-15(20)22/h7,9,11-13H,6,8H2,1-5H3,(H,19,21,22)/t9-,11-,12+,13?/m1/s1.
What are the key properties of 1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione?
1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 356.39 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 58492809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).