2-[3-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-ethyl-2,6-dioxopyrimidin-1-yl]acetic acid

C25H46N2O8Si2 — CID 15958329

IUPAC2-[3-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-ethyl-2,6-dioxopyrimidin-1-yl]acetic acid
SMILESCCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O
InChIInChI=1S/C25H46N2O8Si2/c1-12-16-13-27(23(32)26(21(16)31)14-18(28)29)22-20(35-37(10,11)25(5,6)7)19(30)17(34-22)15-33-36(8,9)24(2,3)4/h13,17,19-20,22,30H,12,14-15H2,1-11H3,(H,28,29)/t17-,19-,20-,22-/m1/s1
InChIKeyIBROXRXBKLZNJH-JWUVWSEFSA-N
MW558.82 g/mol
LogP3.33
Rot. Bonds9

About 2-[3-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-ethyl-2,6-dioxopyrimidin-1-yl]acetic acid

2-[3-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-ethyl-2,6-dioxopyrimidin-1-yl]acetic acid (PubChem CID 15958329) has the molecular formula C25H46N2O8Si2 and a molecular weight of 558.82 g/mol. Its IUPAC name is 2-[3-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-ethyl-2,6-dioxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-ethyl-2,6-dioxopyrimidin-1-yl]acetic acid
PubChem CID15958329
Molecular FormulaC25H46N2O8Si2
Molecular Weight558.82 g/mol
Exact Mass558.28
IUPAC Name2-[3-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-ethyl-2,6-dioxopyrimidin-1-yl]acetic acid
SMILESCCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O
InChIInChI=1S/C25H46N2O8Si2/c1-12-16-13-27(23(32)26(21(16)31)14-18(28)29)22-20(35-37(10,11)25(5,6)7)19(30)17(34-22)15-33-36(8,9)24(2,3)4/h13,17,19-20,22,30H,12,14-15H2,1-11H3,(H,28,29)/t17-,19-,20-,22-/m1/s1
InChIKeyIBROXRXBKLZNJH-JWUVWSEFSA-N
XLogP3.33
TPSA129.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.82
LogP ≤ 53.33
H-Bond Donors ≤ 52
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 2-[3-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-ethyl-2,6-dioxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-ethyl-2,6-dioxopyrimidin-1-yl]acetic acid (CID 15958329) is 2-[3-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-ethyl-2,6-dioxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-ethyl-2,6-dioxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-ethyl-2,6-dioxopyrimidin-1-yl]acetic acid is CCc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O.
What is the InChIKey of 2-[3-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-ethyl-2,6-dioxopyrimidin-1-yl]acetic acid?
The InChIKey is IBROXRXBKLZNJH-JWUVWSEFSA-N. The full InChI is InChI=1S/C25H46N2O8Si2/c1-12-16-13-27(23(32)26(21(16)31)14-18(28)29)22-20(35-37(10,11)25(5,6)7)19(30)17(34-22)15-33-36(8,9)24(2,3)4/h13,17,19-20,22,30H,12,14-15H2,1-11H3,(H,28,29)/t17-,19-,20-,22-/m1/s1.
What are the key properties of 2-[3-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-ethyl-2,6-dioxopyrimidin-1-yl]acetic acid?
2-[3-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-ethyl-2,6-dioxopyrimidin-1-yl]acetic acid has a molecular weight of 558.82 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-ethyl-2,6-dioxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 15958329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).