Chloro-[2-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl]morpholin-4-yl]phosphinic acid

C₃₃H₃₆ClN₄O₆P — CID 155074764

About Chloro-[2-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl]morpholin-4-yl]phosphinic acid

Chloro-[2-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl]morpholin-4-yl]phosphinic acid (PubChem CID 155074764) has the molecular formula C₃₃H₃₆ClN₄O₆P and a molecular weight of 651.10 g/mol. Its IUPAC name is chloro-[2-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl]morpholin-4-yl]phosphinic acid.

Molecular Properties

• Compound Name: Chloro-[2-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl]morpholin-4-yl]phosphinic acid
• PubChem CID: 155074764
• Molecular Formula: C₃₃H₃₆ClN₄O₆P
• Molecular Weight: 651.10 g/mol
• Exact Mass: 650.21
• IUPAC Name: chloro-[2-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl]morpholin-4-yl]phosphinic acid
• SMILES: Cc1cn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](CC3CN(P(=O)(O)Cl)CCO3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C33H36ClN4O6P/c1-24-20-38(32(40)35-31(24)39)30-23-36(21-29(44-30)19-28-22-37(17-18-43-28)45(34,41)42)33(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,20,28-30H,17-19,21-23H2,1H3,(H,41,42)(H,35,39,40)/t28?,29-,30+/m0/s1
• InChIKey: XSLZYFUWMLJYGA-YHCMTOLSSA-N
• XLogP: 4.47
• TPSA: 117.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.10
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Chloro-[2-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl]morpholin-4-yl]phosphinic acid?

The IUPAC name of Chloro-[2-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl]morpholin-4-yl]phosphinic acid (CID 155074764) is chloro-[2-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl]morpholin-4-yl]phosphinic acid.

What is the SMILES notation for Chloro-[2-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl]morpholin-4-yl]phosphinic acid?

The canonical SMILES for Chloro-[2-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl]morpholin-4-yl]phosphinic acid is Cc1cn([C@H]2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H](CC3CN(P(=O)(O)Cl)CCO3)O2)c(=O)[nH]c1=O.

What is the InChIKey of Chloro-[2-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl]morpholin-4-yl]phosphinic acid?

The InChIKey is XSLZYFUWMLJYGA-YHCMTOLSSA-N. The full InChI is InChI=1S/C33H36ClN4O6P/c1-24-20-38(32(40)35-31(24)39)30-23-36(21-29(44-30)19-28-22-37(17-18-43-28)45(34,41)42)33(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,20,28-30H,17-19,21-23H2,1H3,(H,41,42)(H,35,39,40)/t28?,29-,30+/m0/s1.

What are the key properties of Chloro-[2-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl]morpholin-4-yl]phosphinic acid?

Chloro-[2-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl]morpholin-4-yl]phosphinic acid has a molecular weight of 651.10 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Chloro-[2-[[(2S,6R)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-tritylmorpholin-2-yl]methyl]morpholin-4-yl]phosphinic acid is sourced from PubChem (CID 155074764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155074764 — identifiers, structure, computed properties (public domain)

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