1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[9H-fluoren-9-ylmethoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C30H39N2O6PS2Si — CID 134885483

About 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[9H-fluoren-9-ylmethoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[9H-fluoren-9-ylmethoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 134885483) has the molecular formula C30H39N2O6PS2Si and a molecular weight of 646.84 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[9H-fluoren-9-ylmethoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[9H-fluoren-9-ylmethoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 134885483
• Molecular Formula: C30H39N2O6PS2Si
• Molecular Weight: 646.84 g/mol
• Exact Mass: 646.18
• IUPAC Name: 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[9H-fluoren-9-ylmethoxy(sulfanyl)phosphinothioyl]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](COP(=S)(S)OCC3c4ccccc4-c4ccccc43)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C30H39N2O6PS2Si/c1-19-16-32(29(34)31-28(19)33)27-15-25(38-42(5,6)30(2,3)4)26(37-27)18-36-39(40,41)35-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,16,24-27H,15,17-18H2,1-6H3,(H,40,41)(H,31,33,34)/t25-,26+,27+/m0/s1
• InChIKey: BTNNWCUSWLZGIH-OYUWMTPXSA-N
• XLogP: 6.52
• TPSA: 91.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.84
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[9H-fluoren-9-ylmethoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[9H-fluoren-9-ylmethoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 134885483) is 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[9H-fluoren-9-ylmethoxy(sulfanyl)phosphinothioyl]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-[[9H-fluoren-9-ylmethoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[9H-fluoren-9-ylmethoxy(sulfanyl)phosphinothioyl]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](COP(=S)(S)OCC3c4ccccc4-c4ccccc43)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[9H-fluoren-9-ylmethoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is BTNNWCUSWLZGIH-OYUWMTPXSA-N. The full InChI is InChI=1S/C30H39N2O6PS2Si/c1-19-16-32(29(34)31-28(19)33)27-15-25(38-42(5,6)30(2,3)4)26(37-27)18-36-39(40,41)35-17-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,16,24-27H,15,17-18H2,1-6H3,(H,40,41)(H,31,33,34)/t25-,26+,27+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[9H-fluoren-9-ylmethoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[9H-fluoren-9-ylmethoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 646.84 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[9H-fluoren-9-ylmethoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 134885483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).