1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C20H35N2O6PS2Si — CID 150980959

About 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 150980959) has the molecular formula C20H35N2O6PS2Si and a molecular weight of 522.70 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 150980959
• Molecular Formula: C20H35N2O6PS2Si
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.14
• IUPAC Name: 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]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](COP3(=S)O[C@H](C)[C@H](C)S3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H35N2O6PS2Si/c1-12-10-22(19(24)21-18(12)23)17-9-15(28-32(7,8)20(4,5)6)16(26-17)11-25-29(30)27-13(2)14(3)31-29/h10,13-17H,9,11H2,1-8H3,(H,21,23,24)/t13-,14+,15+,16-,17-,29?/m1/s1
• InChIKey: LQBXRXQCHDYYGQ-MMPHNGNXSA-N
• XLogP: 4.30
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 150980959) is 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]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](COP3(=S)O[C@H](C)[C@H](C)S3)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is LQBXRXQCHDYYGQ-MMPHNGNXSA-N. The full InChI is InChI=1S/C20H35N2O6PS2Si/c1-12-10-22(19(24)21-18(12)23)17-9-15(28-32(7,8)20(4,5)6)16(26-17)11-25-29(30)27-13(2)14(3)31-29/h10,13-17H,9,11H2,1-8H3,(H,21,23,24)/t13-,14+,15+,16-,17-,29?/m1/s1.

What are the key properties of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 522.70 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4S,5R)-4,5-dimethyl-2-sulfanylidene-1,3,2λ5-oxathiaphospholan-2-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 150980959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).