1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-3-phenylbutyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

C18H19FN2O7 — CID 22868303

IUPAC1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-3-phenylbutyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESCC(C(=O)C(O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C18H19FN2O7/c1-8(9-5-3-2-4-6-9)11(22)12(23)15-13(24)14(25)17(28-15)21-7-10(19)16(26)20-18(21)27/h2-8,12-15,17,23-25H,1H3,(H,20,26,27)/t8?,12?,13-,14+,15+,17+/m0/s1
InChIKeyHLSUBAYVBJQLBP-CFYJULCPSA-N
MW394.36 g/mol
LogP-0.97
Rot. Bonds5

About 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-3-phenylbutyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione

1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-3-phenylbutyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 22868303) has the molecular formula C18H19FN2O7 and a molecular weight of 394.36 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-3-phenylbutyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-3-phenylbutyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID22868303
Molecular FormulaC18H19FN2O7
Molecular Weight394.36 g/mol
Exact Mass394.12
IUPAC Name1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-3-phenylbutyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
SMILESCC(C(=O)C(O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C18H19FN2O7/c1-8(9-5-3-2-4-6-9)11(22)12(23)15-13(24)14(25)17(28-15)21-7-10(19)16(26)20-18(21)27/h2-8,12-15,17,23-25H,1H3,(H,20,26,27)/t8?,12?,13-,14+,15+,17+/m0/s1
InChIKeyHLSUBAYVBJQLBP-CFYJULCPSA-N
XLogP-0.97
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-3-phenylbutyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-3-phenylbutyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione (CID 22868303) is 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-3-phenylbutyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-3-phenylbutyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-3-phenylbutyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is CC(C(=O)C(O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-3-phenylbutyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is HLSUBAYVBJQLBP-CFYJULCPSA-N. The full InChI is InChI=1S/C18H19FN2O7/c1-8(9-5-3-2-4-6-9)11(22)12(23)15-13(24)14(25)17(28-15)21-7-10(19)16(26)20-18(21)27/h2-8,12-15,17,23-25H,1H3,(H,20,26,27)/t8?,12?,13-,14+,15+,17+/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-3-phenylbutyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione?
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-3-phenylbutyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 394.36 g/mol, XLogP of -0.97, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-3-phenylbutyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 22868303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).