1-[(2R,4S,5R)-5-[bis[di(propan-2-yl)amino]phosphanyloxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C28H55N4O5PSi — CID 101468293

About 1-[(2R,4S,5R)-5-[bis[di(propan-2-yl)amino]phosphanyloxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[bis[di(propan-2-yl)amino]phosphanyloxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 101468293) has the molecular formula C28H55N4O5PSi and a molecular weight of 586.83 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[bis[di(propan-2-yl)amino]phosphanyloxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[bis[di(propan-2-yl)amino]phosphanyloxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 101468293
• Molecular Formula: C28H55N4O5PSi
• Molecular Weight: 586.83 g/mol
• Exact Mass: 586.37
• IUPAC Name: 1-[(2R,4S,5R)-5-[bis[di(propan-2-yl)amino]phosphanyloxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-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(N(C(C)C)C(C)C)N(C(C)C)C(C)C)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C28H55N4O5PSi/c1-18(2)31(19(3)4)38(32(20(5)6)21(7)8)35-17-24-23(37-39(13,14)28(10,11)12)15-25(36-24)30-16-22(9)26(33)29-27(30)34/h16,18-21,23-25H,15,17H2,1-14H3,(H,29,33,34)/t23-,24+,25+/m0/s1
• InChIKey: BXJHHIXDMTYWPW-ISJGIBHGSA-N
• XLogP: 6.00
• TPSA: 89.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.83
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-5-[bis[di(propan-2-yl)amino]phosphanyloxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-[bis[di(propan-2-yl)amino]phosphanyloxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 101468293) is 1-[(2R,4S,5R)-5-[bis[di(propan-2-yl)amino]phosphanyloxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[bis[di(propan-2-yl)amino]phosphanyloxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[bis[di(propan-2-yl)amino]phosphanyloxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-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(N(C(C)C)C(C)C)N(C(C)C)C(C)C)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5R)-5-[bis[di(propan-2-yl)amino]phosphanyloxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is BXJHHIXDMTYWPW-ISJGIBHGSA-N. The full InChI is InChI=1S/C28H55N4O5PSi/c1-18(2)31(19(3)4)38(32(20(5)6)21(7)8)35-17-24-23(37-39(13,14)28(10,11)12)15-25(36-24)30-16-22(9)26(33)29-27(30)34/h16,18-21,23-25H,15,17H2,1-14H3,(H,29,33,34)/t23-,24+,25+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[bis[di(propan-2-yl)amino]phosphanyloxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-5-[bis[di(propan-2-yl)amino]phosphanyloxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 586.83 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[bis[di(propan-2-yl)amino]phosphanyloxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 101468293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).