5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

C28H47BrN4O6S2Si2 — CID 159394633

IUPAC5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESC[Si](C)(C)CC[C@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=S)O[C@@H]1CO.C[Si](C)(C)CC[C@H]1C[C@H](n2ccc(=O)[nH]c2=S)O[C@@H]1CO
InChIInChI=1S/C14H23BrN2O3SSi.C14H24N2O3SSi/c1-22(2,3)5-4-9-6-12(20-11(9)8-18)17-7-10(15)13(19)16-14(17)21;1-21(2,3)7-5-10-8-13(19-11(10)9-17)16-6-4-12(18)15-14(16)20/h7,9,11-12,18H,4-6,8H2,1-3H3,(H,16,19,21);4,6,10-11,13,17H,5,7-9H2,1-3H3,(H,15,18,20)/t9-,11+,12+;10-,11+,13+/m00/s1
InChIKeyLMOCIUVWTDUQLH-QXXCSYHXSA-N
MW735.92 g/mol
LogP5.82
Rot. Bonds10

About 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one

5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 159394633) has the molecular formula C28H47BrN4O6S2Si2 and a molecular weight of 735.92 g/mol. Its IUPAC name is 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
PubChem CID159394633
Molecular FormulaC28H47BrN4O6S2Si2
Molecular Weight735.92 g/mol
Exact Mass734.17
IUPAC Name5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
SMILESC[Si](C)(C)CC[C@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=S)O[C@@H]1CO.C[Si](C)(C)CC[C@H]1C[C@H](n2ccc(=O)[nH]c2=S)O[C@@H]1CO
InChIInChI=1S/C14H23BrN2O3SSi.C14H24N2O3SSi/c1-22(2,3)5-4-9-6-12(20-11(9)8-18)17-7-10(15)13(19)16-14(17)21;1-21(2,3)7-5-10-8-13(19-11(10)9-17)16-6-4-12(18)15-14(16)20/h7,9,11-12,18H,4-6,8H2,1-3H3,(H,16,19,21);4,6,10-11,13,17H,5,7-9H2,1-3H3,(H,15,18,20)/t9-,11+,12+;10-,11+,13+/m00/s1
InChIKeyLMOCIUVWTDUQLH-QXXCSYHXSA-N
XLogP5.82
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.92
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one (CID 159394633) is 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is C[Si](C)(C)CC[C@H]1C[C@H](n2cc(Br)c(=O)[nH]c2=S)O[C@@H]1CO.C[Si](C)(C)CC[C@H]1C[C@H](n2ccc(=O)[nH]c2=S)O[C@@H]1CO.
What is the InChIKey of 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LMOCIUVWTDUQLH-QXXCSYHXSA-N. The full InChI is InChI=1S/C14H23BrN2O3SSi.C14H24N2O3SSi/c1-22(2,3)5-4-9-6-12(20-11(9)8-18)17-7-10(15)13(19)16-14(17)21;1-21(2,3)7-5-10-8-13(19-11(10)9-17)16-6-4-12(18)15-14(16)20/h7,9,11-12,18H,4-6,8H2,1-3H3,(H,16,19,21);4,6,10-11,13,17H,5,7-9H2,1-3H3,(H,15,18,20)/t9-,11+,12+;10-,11+,13+/m00/s1.
What are the key properties of 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one?
5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 735.92 g/mol, XLogP of 5.82, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one;1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(2-trimethylsilylethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 159394633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).