[(2R,3R,4S,5S)-5-(2-amino-6-sulfanylidene-1H-pyrimidin-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

C25H40N5O11PSSi — CID 102416408

About [(2R,3R,4S,5S)-5-(2-amino-6-sulfanylidene-1H-pyrimidin-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

[(2R,3R,4S,5S)-5-(2-amino-6-sulfanylidene-1H-pyrimidin-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 102416408) has the molecular formula C25H40N5O11PSSi and a molecular weight of 677.75 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-(2-amino-6-sulfanylidene-1H-pyrimidin-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S)-5-(2-amino-6-sulfanylidene-1H-pyrimidin-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 102416408
• Molecular Formula: C25H40N5O11PSSi
• Molecular Weight: 677.75 g/mol
• Exact Mass: 677.20
• IUPAC Name: [(2R,3R,4S,5S)-5-(2-amino-6-sulfanylidene-1H-pyrimidin-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](c4cnc(N)[nH]c4=S)O[C@@H]3CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C25H40N5O11PSSi/c1-12-9-30(24(34)28-21(12)33)17-7-14(32)16(38-17)11-37-42(35,36)40-19-15(10-31)39-18(13-8-27-23(26)29-22(13)43)20(19)41-44(5,6)25(2,3)4/h8-9,14-20,31-32H,7,10-11H2,1-6H3,(H,35,36)(H,28,33,34)(H3,26,27,29,43)/t14-,15+,16+,17+,18-,19+,20-/m0/s1
• InChIKey: DXAWEWJPPXXARY-DJQWEKKZSA-N
• XLogP: 1.55
• TPSA: 233.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.75
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-(2-amino-6-sulfanylidene-1H-pyrimidin-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3R,4S,5S)-5-(2-amino-6-sulfanylidene-1H-pyrimidin-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 102416408) is [(2R,3R,4S,5S)-5-(2-amino-6-sulfanylidene-1H-pyrimidin-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3R,4S,5S)-5-(2-amino-6-sulfanylidene-1H-pyrimidin-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3R,4S,5S)-5-(2-amino-6-sulfanylidene-1H-pyrimidin-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](c4cnc(N)[nH]c4=S)O[C@@H]3CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3R,4S,5S)-5-(2-amino-6-sulfanylidene-1H-pyrimidin-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is DXAWEWJPPXXARY-DJQWEKKZSA-N. The full InChI is InChI=1S/C25H40N5O11PSSi/c1-12-9-30(24(34)28-21(12)33)17-7-14(32)16(38-17)11-37-42(35,36)40-19-15(10-31)39-18(13-8-27-23(26)29-22(13)43)20(19)41-44(5,6)25(2,3)4/h8-9,14-20,31-32H,7,10-11H2,1-6H3,(H,35,36)(H,28,33,34)(H3,26,27,29,43)/t14-,15+,16+,17+,18-,19+,20-/m0/s1.

What are the key properties of [(2R,3R,4S,5S)-5-(2-amino-6-sulfanylidene-1H-pyrimidin-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

[(2R,3R,4S,5S)-5-(2-amino-6-sulfanylidene-1H-pyrimidin-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 677.75 g/mol, XLogP of 1.55, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S)-5-(2-amino-6-sulfanylidene-1H-pyrimidin-5-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 102416408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).