1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]pyrimidine-2,4-dione

C30H32ClN4O5P — CID 140892939

About 1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]pyrimidine-2,4-dione

1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]pyrimidine-2,4-dione (PubChem CID 140892939) has the molecular formula C30H32ClN4O5P and a molecular weight of 595.04 g/mol. Its IUPAC name is 1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]pyrimidine-2,4-dione
• PubChem CID: 140892939
• Molecular Formula: C30H32ClN4O5P
• Molecular Weight: 595.04 g/mol
• Exact Mass: 594.18
• IUPAC Name: 1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]pyrimidine-2,4-dione
• SMILES: CN(C)[P@](=O)(Cl)OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C30H32ClN4O5P/c1-33(2)41(31,38)39-22-26-20-34(21-28(40-26)35-19-18-27(36)32-29(35)37)30(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-19,26,28H,20-22H2,1-2H3,(H,32,36,37)/t26-,28?,41-/m0/s1
• InChIKey: GCLNBTZDWZLIOP-WEVAWCESSA-N
• XLogP: 4.65
• TPSA: 96.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.04
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
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 1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]pyrimidine-2,4-dione (CID 140892939) is 1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]pyrimidine-2,4-dione is CN(C)[P@](=O)(Cl)OC[C@@H]1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of 1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]pyrimidine-2,4-dione?

The InChIKey is GCLNBTZDWZLIOP-WEVAWCESSA-N. The full InChI is InChI=1S/C30H32ClN4O5P/c1-33(2)41(31,38)39-22-26-20-34(21-28(40-26)35-19-18-27(36)32-29(35)37)30(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-19,26,28H,20-22H2,1-2H3,(H,32,36,37)/t26-,28?,41-/m0/s1.

What are the key properties of 1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]pyrimidine-2,4-dione?

1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]pyrimidine-2,4-dione has a molecular weight of 595.04 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-6-[[chloro(dimethylamino)phosphoryl]oxymethyl]-4-tritylmorpholin-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 140892939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).