[5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate

C16H21FN2O8 — CID 177260976

IUPAC[5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate
SMILES[2H]c1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)n(COC(=O)C2CCCC2)c1=O
InChIInChI=1S/C16H21FN2O8/c17-16(7-20)12(23)11(22)13(27-16)18-6-5-10(21)19(15(18)25)8-26-14(24)9-3-1-2-4-9/h5-6,9,11-13,20,22-23H,1-4,7-8H2/t11-,12+,13-,16-/m1/s1/i5D
InChIKeyGDWPVJUEHMYPPC-PNNLVEJISA-N
MW389.35 g/mol
LogP-1.39
Rot. Bonds5

About [5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate

[5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate (PubChem CID 177260976) has the molecular formula C16H21FN2O8 and a molecular weight of 389.35 g/mol. Its IUPAC name is [5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate.

Molecular Properties

Compound Name[5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate
PubChem CID177260976
Molecular FormulaC16H21FN2O8
Molecular Weight389.35 g/mol
Exact Mass389.13
IUPAC Name[5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate
SMILES[2H]c1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)n(COC(=O)C2CCCC2)c1=O
InChIInChI=1S/C16H21FN2O8/c17-16(7-20)12(23)11(22)13(27-16)18-6-5-10(21)19(15(18)25)8-26-14(24)9-3-1-2-4-9/h5-6,9,11-13,20,22-23H,1-4,7-8H2/t11-,12+,13-,16-/m1/s1/i5D
InChIKeyGDWPVJUEHMYPPC-PNNLVEJISA-N
XLogP-1.39
TPSA140.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate?
The IUPAC name of [5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate (CID 177260976) is [5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate.
What is the SMILES notation for [5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate?
The canonical SMILES for [5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate is [2H]c1cn([C@@H]2O[C@](F)(CO)[C@@H](O)[C@H]2O)c(=O)n(COC(=O)C2CCCC2)c1=O.
What is the InChIKey of [5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate?
The InChIKey is GDWPVJUEHMYPPC-PNNLVEJISA-N. The full InChI is InChI=1S/C16H21FN2O8/c17-16(7-20)12(23)11(22)13(27-16)18-6-5-10(21)19(15(18)25)8-26-14(24)9-3-1-2-4-9/h5-6,9,11-13,20,22-23H,1-4,7-8H2/t11-,12+,13-,16-/m1/s1/i5D.
What are the key properties of [5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate?
[5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate has a molecular weight of 389.35 g/mol, XLogP of -1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-deuterio-3-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl cyclopentanecarboxylate is sourced from PubChem (CID 177260976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).