1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

About 1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 11017296) has the molecular formula C28H46N2O5SSi2 and a molecular weight of 578.92 g/mol. Its IUPAC name is 1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name	1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID	11017296
Molecular Formula	C28H46N2O5SSi2
Molecular Weight	578.92 g/mol
Exact Mass	578.27
IUPAC Name	1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES	Cc1cn([C@@]2(Sc3ccccc3)C[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
InChI	InChI=1S/C28H46N2O5SSi2/c1-20-18-30(25(32)29-24(20)31)28(36-21-15-13-12-14-16-21)17-22(35-38(10,11)27(5,6)7)23(34-28)19-33-37(8,9)26(2,3)4/h12-16,18,22-23H,17,19H2,1-11H3,(H,29,31,32)/t22-,23+,28-/m0/s1
InChIKey	PQEBBMFXTPVIEJ-JWZKTCGFSA-N
XLogP	6.45
TPSA	82.55 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.92
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 11017296) is 1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@]2(Sc3ccccc3)C[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.

What is the InChIKey of 1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is PQEBBMFXTPVIEJ-JWZKTCGFSA-N. The full InChI is InChI=1S/C28H46N2O5SSi2/c1-20-18-30(25(32)29-24(20)31)28(36-21-15-13-12-14-16-21)17-22(35-38(10,11)27(5,6)7)23(34-28)19-33-37(8,9)26(2,3)4/h12-16,18,22-23H,17,19H2,1-11H3,(H,29,31,32)/t22-,23+,28-/m0/s1.

What are the key properties of 1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 578.92 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-phenylsulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11017296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).