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

C18H31N2O6PS3Si — CID 150460330

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

1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 150460330) has the molecular formula C18H31N2O6PS3Si and a molecular weight of 526.72 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 150460330
• Molecular Formula: C18H31N2O6PS3Si
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.09
• IUPAC Name: 1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP3(=S)SCCS3)[C@H]2O)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H31N2O6PS3Si/c1-11-9-20(17(23)19-15(11)22)16-13(21)14(26-27(28)29-7-8-30-27)12(25-16)10-24-31(5,6)18(2,3)4/h9,12-14,16,21H,7-8,10H2,1-6H3,(H,19,22,23)/t12-,13-,14-,16-/m1/s1
• InChIKey: HPQNTOYLJOBSOB-IXYNUQLISA-N
• XLogP: 3.21
• TPSA: 102.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 150460330) is 1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OP3(=S)SCCS3)[C@H]2O)c(=O)[nH]c1=O.

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

The InChIKey is HPQNTOYLJOBSOB-IXYNUQLISA-N. The full InChI is InChI=1S/C18H31N2O6PS3Si/c1-11-9-20(17(23)19-15(11)22)16-13(21)14(26-27(28)29-7-8-30-27)12(25-16)10-24-31(5,6)18(2,3)4/h9,12-14,16,21H,7-8,10H2,1-6H3,(H,19,22,23)/t12-,13-,14-,16-/m1/s1.

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

1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 526.72 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 150460330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).