1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one

C25H42N2O4SSi2 — CID 102276677

IUPAC1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(-c3cccs3)nc2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42N2O4SSi2/c1-24(2,3)33(7,8)29-17-20-19(31-34(9,10)25(4,5)6)16-22(30-20)27-14-13-18(26-23(27)28)21-12-11-15-32-21/h11-15,19-20,22H,16-17H2,1-10H3/t19-,20+,22+/m0/s1
InChIKeySINTVQZKLMARKE-TUNNFDKTSA-N
MW522.86 g/mol
LogP6.67
Rot. Bonds7

About 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one

1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one (PubChem CID 102276677) has the molecular formula C25H42N2O4SSi2 and a molecular weight of 522.86 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one
PubChem CID102276677
Molecular FormulaC25H42N2O4SSi2
Molecular Weight522.86 g/mol
Exact Mass522.24
IUPAC Name1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(-c3cccs3)nc2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42N2O4SSi2/c1-24(2,3)33(7,8)29-17-20-19(31-34(9,10)25(4,5)6)16-22(30-20)27-14-13-18(26-23(27)28)21-12-11-15-32-21/h11-15,19-20,22H,16-17H2,1-10H3/t19-,20+,22+/m0/s1
InChIKeySINTVQZKLMARKE-TUNNFDKTSA-N
XLogP6.67
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one?
The IUPAC name of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one (CID 102276677) is 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one?
The canonical SMILES for 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(-c3cccs3)nc2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one?
The InChIKey is SINTVQZKLMARKE-TUNNFDKTSA-N. The full InChI is InChI=1S/C25H42N2O4SSi2/c1-24(2,3)33(7,8)29-17-20-19(31-34(9,10)25(4,5)6)16-22(30-20)27-14-13-18(26-23(27)28)21-12-11-15-32-21/h11-15,19-20,22H,16-17H2,1-10H3/t19-,20+,22+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one?
1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one has a molecular weight of 522.86 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-4-thiophen-2-ylpyrimidin-2-one is sourced from PubChem (CID 102276677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).