1-[(2R,3R,5R)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione

C26H42FN2O6PS2Si — CID 174110405

About 1-[(2R,3R,5R)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,3R,5R)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174110405) has the molecular formula C26H42FN2O6PS2Si and a molecular weight of 620.82 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,5R)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 174110405
• Molecular Formula: C26H42FN2O6PS2Si
• Molecular Weight: 620.82 g/mol
• Exact Mass: 620.20
• IUPAC Name: 1-[(2R,3R,5R)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: C=C(C)[C@@H]1CC[C@]2(C)S[P@@](=S)(OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@H](F)C3O[Si](C)(C)C(C)(C)C)O[C@H]2C1
• InChI: InChI=1S/C26H42FN2O6PS2Si/c1-15(2)17-10-11-26(7)19(12-17)34-36(37,38-26)32-14-18-21(35-39(8,9)25(4,5)6)20(27)23(33-18)29-13-16(3)22(30)28-24(29)31/h13,17-21,23H,1,10-12,14H2,2-9H3,(H,28,30,31)/t17-,18-,19+,20-,21?,23-,26+,36+/m1/s1
• InChIKey: JHHDWKLTOLWOQT-QJJIOSTQSA-N
• XLogP: 5.98
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.82
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,5R)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 174110405) is 1-[(2R,3R,5R)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,5R)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,5R)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione is C=C(C)[C@@H]1CC[C@]2(C)S[P@@](=S)(OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@H](F)C3O[Si](C)(C)C(C)(C)C)O[C@H]2C1.

What is the InChIKey of 1-[(2R,3R,5R)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is JHHDWKLTOLWOQT-QJJIOSTQSA-N. The full InChI is InChI=1S/C26H42FN2O6PS2Si/c1-15(2)17-10-11-26(7)19(12-17)34-36(37,38-26)32-14-18-21(35-39(8,9)25(4,5)6)20(27)23(33-18)29-13-16(3)22(30)28-24(29)31/h13,17-21,23H,1,10-12,14H2,2-9H3,(H,28,30,31)/t17-,18-,19+,20-,21?,23-,26+,36+/m1/s1.

What are the key properties of 1-[(2R,3R,5R)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,3R,5R)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 620.82 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,5R)-5-[[(2S,3aS,6R,7aS)-3a-methyl-6-prop-1-en-2-yl-2-sulfanylidene-5,6,7,7a-tetrahydro-4H-benzo[d][1,3,2]oxathiaphosphol-2-yl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorooxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174110405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).