1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C31H54N5O10PSSi2 — CID 164686528

About 1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 164686528) has the molecular formula C31H54N5O10PSSi2 and a molecular weight of 776.01 g/mol. Its IUPAC name is 1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 164686528
• Molecular Formula: C31H54N5O10PSSi2
• Molecular Weight: 776.01 g/mol
• Exact Mass: 775.29
• IUPAC Name: 1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(O)(=S)OC3CC(n4ccc(N)nc4=O)OC3CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C31H54N5O10PSSi2/c1-19-16-36(29(39)34-27(19)37)26-15-21(46-50(10,11)31(5,6)7)22(43-26)17-41-47(40,48)45-20-14-25(35-13-12-24(32)33-28(35)38)44-23(20)18-42-49(8,9)30(2,3)4/h12-13,16,20-23,25-26H,14-15,17-18H2,1-11H3,(H,40,48)(H2,32,33,38)(H,34,37,39)
• InChIKey: MKSTUBGNIOLZGR-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 191.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.01
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 164686528) is 1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn(C2CC(O[Si](C)(C)C(C)(C)C)C(COP(O)(=S)OC3CC(n4ccc(N)nc4=O)OC3CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is MKSTUBGNIOLZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N5O10PSSi2/c1-19-16-36(29(39)34-27(19)37)26-15-21(46-50(10,11)31(5,6)7)22(43-26)17-41-47(40,48)45-20-14-25(35-13-12-24(32)33-28(35)38)44-23(20)18-42-49(8,9)30(2,3)4/h12-13,16,20-23,25-26H,14-15,17-18H2,1-11H3,(H,40,48)(H2,32,33,38)(H,34,37,39).

What are the key properties of 1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 776.01 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 164686528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).