1-[(2R,4S,5R)-5-ethyl-4-[[(2R,4R,6S)-2-oxo-4,6-diphenyl-1,3,2λ5-oxathiaphosphinan-2-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C26H29N2O6PS — CID 170190666

About 1-[(2R,4S,5R)-5-ethyl-4-[[(2R,4R,6S)-2-oxo-4,6-diphenyl-1,3,2λ5-oxathiaphosphinan-2-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-ethyl-4-[[(2R,4R,6S)-2-oxo-4,6-diphenyl-1,3,2λ5-oxathiaphosphinan-2-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 170190666) has the molecular formula C26H29N2O6PS and a molecular weight of 528.57 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-ethyl-4-[[(2R,4R,6S)-2-oxo-4,6-diphenyl-1,3,2λ5-oxathiaphosphinan-2-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-ethyl-4-[[(2R,4R,6S)-2-oxo-4,6-diphenyl-1,3,2λ5-oxathiaphosphinan-2-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 170190666
• Molecular Formula: C26H29N2O6PS
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.15
• IUPAC Name: 1-[(2R,4S,5R)-5-ethyl-4-[[(2R,4R,6S)-2-oxo-4,6-diphenyl-1,3,2λ5-oxathiaphosphinan-2-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O[P@@]1(=O)O[C@H](c2ccccc2)C[C@H](c2ccccc2)S1
• InChI: InChI=1S/C26H29N2O6PS/c1-3-20-22(15-24(32-20)28-16-17(2)25(29)27-26(28)30)34-35(31)33-21(18-10-6-4-7-11-18)14-23(36-35)19-12-8-5-9-13-19/h4-13,16,20-24H,3,14-15H2,1-2H3,(H,27,29,30)/t20-,21+,22+,23-,24-,35-/m1/s1
• InChIKey: SIQJSQZPNAQPKE-WQCLRROGSA-N
• XLogP: 5.67
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-ethyl-4-[[(2R,4R,6S)-2-oxo-4,6-diphenyl-1,3,2λ5-oxathiaphosphinan-2-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-ethyl-4-[[(2R,4R,6S)-2-oxo-4,6-diphenyl-1,3,2λ5-oxathiaphosphinan-2-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 170190666) is 1-[(2R,4S,5R)-5-ethyl-4-[[(2R,4R,6S)-2-oxo-4,6-diphenyl-1,3,2λ5-oxathiaphosphinan-2-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-5-ethyl-4-[[(2R,4R,6S)-2-oxo-4,6-diphenyl-1,3,2λ5-oxathiaphosphinan-2-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-ethyl-4-[[(2R,4R,6S)-2-oxo-4,6-diphenyl-1,3,2λ5-oxathiaphosphinan-2-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O[P@@]1(=O)O[C@H](c2ccccc2)C[C@H](c2ccccc2)S1.

What is the InChIKey of 1-[(2R,4S,5R)-5-ethyl-4-[[(2R,4R,6S)-2-oxo-4,6-diphenyl-1,3,2λ5-oxathiaphosphinan-2-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is SIQJSQZPNAQPKE-WQCLRROGSA-N. The full InChI is InChI=1S/C26H29N2O6PS/c1-3-20-22(15-24(32-20)28-16-17(2)25(29)27-26(28)30)34-35(31)33-21(18-10-6-4-7-11-18)14-23(36-35)19-12-8-5-9-13-19/h4-13,16,20-24H,3,14-15H2,1-2H3,(H,27,29,30)/t20-,21+,22+,23-,24-,35-/m1/s1.

What are the key properties of 1-[(2R,4S,5R)-5-ethyl-4-[[(2R,4R,6S)-2-oxo-4,6-diphenyl-1,3,2λ5-oxathiaphosphinan-2-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-5-ethyl-4-[[(2R,4R,6S)-2-oxo-4,6-diphenyl-1,3,2λ5-oxathiaphosphinan-2-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 528.57 g/mol, XLogP of 5.67, 6 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-ethyl-4-[[(2R,4R,6S)-2-oxo-4,6-diphenyl-1,3,2λ5-oxathiaphosphinan-2-yl]oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 170190666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).