1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione

C23H43FN2O4SSi2 — CID 177390760

IUPAC1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2S[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CF)c(=O)[nH]c1=O
InChIInChI=1S/C23H43FN2O4SSi2/c1-15-13-26(21(28)25-19(15)27)20-16(12-24)18(30-33(10,11)23(5,6)7)17(31-20)14-29-32(8,9)22(2,3)4/h13,16-18,20H,12,14H2,1-11H3,(H,25,27,28)/t16-,17+,18-,20+/m0/s1
InChIKeyCNQDGMBKLDZHOT-HLNWXESRSA-N
MW518.84 g/mol
LogP5.46
Rot. Bonds7

About 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 177390760) has the molecular formula C23H43FN2O4SSi2 and a molecular weight of 518.84 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID177390760
Molecular FormulaC23H43FN2O4SSi2
Molecular Weight518.84 g/mol
Exact Mass518.25
IUPAC Name1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@@H]2S[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CF)c(=O)[nH]c1=O
InChIInChI=1S/C23H43FN2O4SSi2/c1-15-13-26(21(28)25-19(15)27)20-16(12-24)18(30-33(10,11)23(5,6)7)17(31-20)14-29-32(8,9)22(2,3)4/h13,16-18,20H,12,14H2,1-11H3,(H,25,27,28)/t16-,17+,18-,20+/m0/s1
InChIKeyCNQDGMBKLDZHOT-HLNWXESRSA-N
XLogP5.46
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.84
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 557070
1-[(2R,3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22853714
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-3-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 159995307
1-[(2R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4-dione
CID 163787834
1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150460330
1-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-oxothian-2-yl]-5-methylpyrimidine-2,4-dione
CID 24823051
1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-hydroxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15332182
tert-butyl (2R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 10646738
1-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylideneoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11313759
1-[(2R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 140704946
1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 132576591
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101256369

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 177390760) is 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2S[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CF)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is CNQDGMBKLDZHOT-HLNWXESRSA-N. The full InChI is InChI=1S/C23H43FN2O4SSi2/c1-15-13-26(21(28)25-19(15)27)20-16(12-24)18(30-33(10,11)23(5,6)7)17(31-20)14-29-32(8,9)22(2,3)4/h13,16-18,20H,12,14H2,1-11H3,(H,25,27,28)/t16-,17+,18-,20+/m0/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 518.84 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)thiolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 177390760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).