1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-trimethylsilyl-1,3-dithian-2-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C23H42N2O4S2Si2 — CID 134971257

About 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-trimethylsilyl-1,3-dithian-2-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-trimethylsilyl-1,3-dithian-2-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 134971257) has the molecular formula C23H42N2O4S2Si2 and a molecular weight of 530.91 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-trimethylsilyl-1,3-dithian-2-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-trimethylsilyl-1,3-dithian-2-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 134971257
• Molecular Formula: C23H42N2O4S2Si2
• Molecular Weight: 530.91 g/mol
• Exact Mass: 530.21
• IUPAC Name: 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-trimethylsilyl-1,3-dithian-2-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC3([Si](C)(C)C)SCCCS3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H42N2O4S2Si2/c1-16-15-25(21(27)24-20(16)26)19-13-17(29-33(8,9)22(2,3)4)18(28-19)14-23(32(5,6)7)30-11-10-12-31-23/h15,17-19H,10-14H2,1-9H3,(H,24,26,27)/t17-,18-,19-/m1/s1
• InChIKey: KGCSAAXWSKKGSJ-GUDVDZBRSA-N
• XLogP: 5.36
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.91
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-trimethylsilyl-1,3-dithian-2-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-trimethylsilyl-1,3-dithian-2-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 134971257) is 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-trimethylsilyl-1,3-dithian-2-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-trimethylsilyl-1,3-dithian-2-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-trimethylsilyl-1,3-dithian-2-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC3([Si](C)(C)C)SCCCS3)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-trimethylsilyl-1,3-dithian-2-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is KGCSAAXWSKKGSJ-GUDVDZBRSA-N. The full InChI is InChI=1S/C23H42N2O4S2Si2/c1-16-15-25(21(27)24-20(16)26)19-13-17(29-33(8,9)22(2,3)4)18(28-19)14-23(32(5,6)7)30-11-10-12-31-23/h15,17-19H,10-14H2,1-9H3,(H,24,26,27)/t17-,18-,19-/m1/s1.

What are the key properties of 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-trimethylsilyl-1,3-dithian-2-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-trimethylsilyl-1,3-dithian-2-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 530.91 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-trimethylsilyl-1,3-dithian-2-yl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 134971257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).