1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione

C32H53N3O8Si2 — CID 59189532

IUPAC1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione
SMILESCC(C)[C@@H](OCc1cn([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C32H53N3O8Si2/c1-21(2)28(23-15-13-14-16-24(23)35(38)39)40-19-22-18-34(30(37)33-29(22)36)27-17-25(43-45(11,12)32(6,7)8)26(42-27)20-41-44(9,10)31(3,4)5/h13-16,18,21,25-28H,17,19-20H2,1-12H3,(H,33,36,37)/t25-,26-,27-,28-/m1/s1
InChIKeyWZFSOSWRLXNZQE-BIYDSLDMSA-N
MW663.96 g/mol
LogP7.06
Rot. Bonds12

About 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione

1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione (PubChem CID 59189532) has the molecular formula C32H53N3O8Si2 and a molecular weight of 663.96 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione
PubChem CID59189532
Molecular FormulaC32H53N3O8Si2
Molecular Weight663.96 g/mol
Exact Mass663.34
IUPAC Name1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione
SMILESCC(C)[C@@H](OCc1cn([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C32H53N3O8Si2/c1-21(2)28(23-15-13-14-16-24(23)35(38)39)40-19-22-18-34(30(37)33-29(22)36)27-17-25(43-45(11,12)32(6,7)8)26(42-27)20-41-44(9,10)31(3,4)5/h13-16,18,21,25-28H,17,19-20H2,1-12H3,(H,33,36,37)/t25-,26-,27-,28-/m1/s1
InChIKeyWZFSOSWRLXNZQE-BIYDSLDMSA-N
XLogP7.06
TPSA134.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.96
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione (CID 59189532) is 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione is CC(C)[C@@H](OCc1cn([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione?
The InChIKey is WZFSOSWRLXNZQE-BIYDSLDMSA-N. The full InChI is InChI=1S/C32H53N3O8Si2/c1-21(2)28(23-15-13-14-16-24(23)35(38)39)40-19-22-18-34(30(37)33-29(22)36)27-17-25(43-45(11,12)32(6,7)8)26(42-27)20-41-44(9,10)31(3,4)5/h13-16,18,21,25-28H,17,19-20H2,1-12H3,(H,33,36,37)/t25-,26-,27-,28-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione?
1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione has a molecular weight of 663.96 g/mol, XLogP of 7.06, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 59189532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).