1-[(2S,4S,5R)-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione

C26H31FN2O5Si — CID 173401981

IUPAC1-[(2S,4S,5R)-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)(C)OC[C@H]1O[C@](n2cc(CF)c(=O)[nH]c2=O)([SiH](c2ccccc2)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C26H31FN2O5Si/c1-25(2,3)33-17-22-21(30)14-26(34-22,29-16-18(15-27)23(31)28-24(29)32)35(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16,21-22,30,35H,14-15,17H2,1-3H3,(H,28,31,32)/t21-,22+,26-/m0/s1
InChIKeyQRSYNAVLTOPVDT-VRUMLPLGSA-N
MW498.63 g/mol
LogP1.20
Rot. Bonds7

About 1-[(2S,4S,5R)-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione

1-[(2S,4S,5R)-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione (PubChem CID 173401981) has the molecular formula C26H31FN2O5Si and a molecular weight of 498.63 g/mol. Its IUPAC name is 1-[(2S,4S,5R)-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,4S,5R)-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
PubChem CID173401981
Molecular FormulaC26H31FN2O5Si
Molecular Weight498.63 g/mol
Exact Mass498.20
IUPAC Name1-[(2S,4S,5R)-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
SMILESCC(C)(C)OC[C@H]1O[C@](n2cc(CF)c(=O)[nH]c2=O)([SiH](c2ccccc2)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C26H31FN2O5Si/c1-25(2,3)33-17-22-21(30)14-26(34-22,29-16-18(15-27)23(31)28-24(29)32)35(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16,21-22,30,35H,14-15,17H2,1-3H3,(H,28,31,32)/t21-,22+,26-/m0/s1
InChIKeyQRSYNAVLTOPVDT-VRUMLPLGSA-N
XLogP1.20
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,5R)-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,4S,5R)-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione (CID 173401981) is 1-[(2S,4S,5R)-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,4S,5R)-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,4S,5R)-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione is CC(C)(C)OC[C@H]1O[C@](n2cc(CF)c(=O)[nH]c2=O)([SiH](c2ccccc2)c2ccccc2)C[C@@H]1O.
What is the InChIKey of 1-[(2S,4S,5R)-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione?
The InChIKey is QRSYNAVLTOPVDT-VRUMLPLGSA-N. The full InChI is InChI=1S/C26H31FN2O5Si/c1-25(2,3)33-17-22-21(30)14-26(34-22,29-16-18(15-27)23(31)28-24(29)32)35(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16,21-22,30,35H,14-15,17H2,1-3H3,(H,28,31,32)/t21-,22+,26-/m0/s1.
What are the key properties of 1-[(2S,4S,5R)-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione?
1-[(2S,4S,5R)-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione has a molecular weight of 498.63 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S,5R)-2-diphenylsilyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 173401981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).