5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione

C18H29BrN2O6Si — CID 173088850

IUPAC5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOC(O)[C@H]1O[C@@H](n2cc(C=CBr)c(=O)[nH]c2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H29BrN2O6Si/c1-18(2,3)28(5,6)27-12-9-13(26-14(12)16(23)25-4)21-10-11(7-8-19)15(22)20-17(21)24/h7-8,10,12-14,16,23H,9H2,1-6H3,(H,20,22,24)/t12-,13+,14-,16?/m0/s1
InChIKeyYWSBHIVNRJZNJT-OJEWEXDKSA-N
MW477.43 g/mol
LogP2.54
Rot. Bonds6

About 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione

5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 173088850) has the molecular formula C18H29BrN2O6Si and a molecular weight of 477.43 g/mol. Its IUPAC name is 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID173088850
Molecular FormulaC18H29BrN2O6Si
Molecular Weight477.43 g/mol
Exact Mass476.10
IUPAC Name5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCOC(O)[C@H]1O[C@@H](n2cc(C=CBr)c(=O)[nH]c2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H29BrN2O6Si/c1-18(2,3)28(5,6)27-12-9-13(26-14(12)16(23)25-4)21-10-11(7-8-19)15(22)20-17(21)24/h7-8,10,12-14,16,23H,9H2,1-6H3,(H,20,22,24)/t12-,13+,14-,16?/m0/s1
InChIKeyYWSBHIVNRJZNJT-OJEWEXDKSA-N
XLogP2.54
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-[fluoro(hydroxy)methyl]oxolan-3-yl] acetate
CID 86645134
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 162744545
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(1R)-1-hydroxy-2-nitroethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11133477
methyl (2S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate
CID 164745352
1-[(2R,4S,5R)-4-benzylperoxy-5-(1-benzylperoxyethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
CID 88725647
(2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-N-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxamide
CID 158180539
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-5-[(2-chloro-1-ethoxyethoxy)methyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 88726970
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate
CID 87478437
5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-hydroxy-5-(1-hydroxy-2-oxo-3-phenoxypropyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 173430494
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(ethoxymethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 88725861

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 173088850) is 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione is COC(O)[C@H]1O[C@@H](n2cc(C=CBr)c(=O)[nH]c2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is YWSBHIVNRJZNJT-OJEWEXDKSA-N. The full InChI is InChI=1S/C18H29BrN2O6Si/c1-18(2,3)28(5,6)27-12-9-13(26-14(12)16(23)25-4)21-10-11(7-8-19)15(22)20-17(21)24/h7-8,10,12-14,16,23H,9H2,1-6H3,(H,20,22,24)/t12-,13+,14-,16?/m0/s1.
What are the key properties of 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione?
5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 477.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethenyl)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[hydroxy(methoxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 173088850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).