5-fluoro-1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-1,3-dioxo-1,3-diphenylpropan-2-yl)oxolan-2-yl]pyrimidine-2,4-dione

C23H19FN2O7 — CID 54551736

IUPAC5-fluoro-1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-1,3-dioxo-1,3-diphenylpropan-2-yl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)C(O)(C(=O)c1ccccc1)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C23H19FN2O7/c24-15-12-26(22(31)25-21(15)30)17-11-16(27)20(33-17)23(32,18(28)13-7-3-1-4-8-13)19(29)14-9-5-2-6-10-14/h1-10,12,16-17,20,27,32H,11H2,(H,25,30,31)/t16-,17+,20-/m0/s1
InChIKeyZKJLGGSPGIHUED-QKLQHJQFSA-N
MW454.41 g/mol
LogP0.82
Rot. Bonds6

About 5-fluoro-1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-1,3-dioxo-1,3-diphenylpropan-2-yl)oxolan-2-yl]pyrimidine-2,4-dione

5-fluoro-1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-1,3-dioxo-1,3-diphenylpropan-2-yl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 54551736) has the molecular formula C23H19FN2O7 and a molecular weight of 454.41 g/mol. Its IUPAC name is 5-fluoro-1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-1,3-dioxo-1,3-diphenylpropan-2-yl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-1,3-dioxo-1,3-diphenylpropan-2-yl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID54551736
Molecular FormulaC23H19FN2O7
Molecular Weight454.41 g/mol
Exact Mass454.12
IUPAC Name5-fluoro-1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-1,3-dioxo-1,3-diphenylpropan-2-yl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=C(c1ccccc1)C(O)(C(=O)c1ccccc1)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C23H19FN2O7/c24-15-12-26(22(31)25-21(15)30)17-11-16(27)20(33-17)23(32,18(28)13-7-3-1-4-8-13)19(29)14-9-5-2-6-10-14/h1-10,12,16-17,20,27,32H,11H2,(H,25,30,31)/t16-,17+,20-/m0/s1
InChIKeyZKJLGGSPGIHUED-QKLQHJQFSA-N
XLogP0.82
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-1,3-dioxo-1,3-diphenylpropan-2-yl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-1,3-dioxo-1,3-diphenylpropan-2-yl)oxolan-2-yl]pyrimidine-2,4-dione (CID 54551736) is 5-fluoro-1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-1,3-dioxo-1,3-diphenylpropan-2-yl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-1,3-dioxo-1,3-diphenylpropan-2-yl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-1,3-dioxo-1,3-diphenylpropan-2-yl)oxolan-2-yl]pyrimidine-2,4-dione is O=C(c1ccccc1)C(O)(C(=O)c1ccccc1)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of 5-fluoro-1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-1,3-dioxo-1,3-diphenylpropan-2-yl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is ZKJLGGSPGIHUED-QKLQHJQFSA-N. The full InChI is InChI=1S/C23H19FN2O7/c24-15-12-26(22(31)25-21(15)30)17-11-16(27)20(33-17)23(32,18(28)13-7-3-1-4-8-13)19(29)14-9-5-2-6-10-14/h1-10,12,16-17,20,27,32H,11H2,(H,25,30,31)/t16-,17+,20-/m0/s1.
What are the key properties of 5-fluoro-1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-1,3-dioxo-1,3-diphenylpropan-2-yl)oxolan-2-yl]pyrimidine-2,4-dione?
5-fluoro-1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-1,3-dioxo-1,3-diphenylpropan-2-yl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 454.41 g/mol, XLogP of 0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(2R,4S,5S)-4-hydroxy-5-(2-hydroxy-1,3-dioxo-1,3-diphenylpropan-2-yl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 54551736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).