1-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one

C24H38FN5O4Si2 — CID 140877194

IUPAC1-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
SMILESCc1cn([C@H]2C[C@@]3(O[Si](C)(C)C)C[C@]4(F)C[C@]4(O[Si](C)(C)C(C)(C)C)[C@H]3O2)c(=O)nc1-n1cncn1
InChIInChI=1S/C24H38FN5O4Si2/c1-16-11-29(20(31)28-18(16)30-15-26-14-27-30)17-10-22(33-35(5,6)7)12-23(25)13-24(23,19(22)32-17)34-36(8,9)21(2,3)4/h11,14-15,17,19H,10,12-13H2,1-9H3/t17-,19+,22-,23+,24+/m1/s1
InChIKeyWQMZBXPEEKDMAY-OTBWLPETSA-N
MW535.77 g/mol
LogP4.29
Rot. Bonds6

About 1-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one

1-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one (PubChem CID 140877194) has the molecular formula C24H38FN5O4Si2 and a molecular weight of 535.77 g/mol. Its IUPAC name is 1-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
PubChem CID140877194
Molecular FormulaC24H38FN5O4Si2
Molecular Weight535.77 g/mol
Exact Mass535.24
IUPAC Name1-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
SMILESCc1cn([C@H]2C[C@@]3(O[Si](C)(C)C)C[C@]4(F)C[C@]4(O[Si](C)(C)C(C)(C)C)[C@H]3O2)c(=O)nc1-n1cncn1
InChIInChI=1S/C24H38FN5O4Si2/c1-16-11-29(20(31)28-18(16)30-15-26-14-27-30)17-10-22(33-35(5,6)7)12-23(25)13-24(23,19(22)32-17)34-36(8,9)21(2,3)4/h11,14-15,17,19H,10,12-13H2,1-9H3/t17-,19+,22-,23+,24+/m1/s1
InChIKeyWQMZBXPEEKDMAY-OTBWLPETSA-N
XLogP4.29
TPSA93.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.77
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The IUPAC name of 1-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one (CID 140877194) is 1-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one.
What is the SMILES notation for 1-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The canonical SMILES for 1-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one is Cc1cn([C@H]2C[C@@]3(O[Si](C)(C)C)C[C@]4(F)C[C@]4(O[Si](C)(C)C(C)(C)C)[C@H]3O2)c(=O)nc1-n1cncn1.
What is the InChIKey of 1-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
The InChIKey is WQMZBXPEEKDMAY-OTBWLPETSA-N. The full InChI is InChI=1S/C24H38FN5O4Si2/c1-16-11-29(20(31)28-18(16)30-15-26-14-27-30)17-10-22(33-35(5,6)7)12-23(25)13-24(23,19(22)32-17)34-36(8,9)21(2,3)4/h11,14-15,17,19H,10,12-13H2,1-9H3/t17-,19+,22-,23+,24+/m1/s1.
What are the key properties of 1-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one?
1-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one has a molecular weight of 535.77 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R,6R,8R)-2-[tert-butyl(dimethyl)silyl]oxy-4-fluoro-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2-one is sourced from PubChem (CID 140877194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).