1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-oxido-1,3,2-dioxaphosphocan-2-ium-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C36H41N2O10P — CID 101090223

About 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-oxido-1,3,2-dioxaphosphocan-2-ium-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-oxido-1,3,2-dioxaphosphocan-2-ium-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 101090223) has the molecular formula C36H41N2O10P and a molecular weight of 692.70 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-oxido-1,3,2-dioxaphosphocan-2-ium-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-oxido-1,3,2-dioxaphosphocan-2-ium-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 101090223
• Molecular Formula: C36H41N2O10P
• Molecular Weight: 692.70 g/mol
• Exact Mass: 692.25
• IUPAC Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-oxido-1,3,2-dioxaphosphocan-2-ium-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[P+]2([O-])OCCCCCO2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H41N2O10P/c1-25-23-38(35(40)37-34(25)39)33-22-31(48-49(41)45-20-8-5-9-21-46-49)32(47-33)24-44-36(26-10-6-4-7-11-26,27-12-16-29(42-2)17-13-27)28-14-18-30(43-3)19-15-28/h4,6-7,10-19,23,31-33H,5,8-9,20-22,24H2,1-3H3,(H,37,39,40)/t31-,32+,33+/m0/s1
• InChIKey: QERAKPPAHKPSAL-WIHCDAFUSA-N
• XLogP: 4.80
• TPSA: 142.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.70
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-oxido-1,3,2-dioxaphosphocan-2-ium-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-oxido-1,3,2-dioxaphosphocan-2-ium-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 101090223) is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-oxido-1,3,2-dioxaphosphocan-2-ium-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-oxido-1,3,2-dioxaphosphocan-2-ium-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-oxido-1,3,2-dioxaphosphocan-2-ium-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[P+]2([O-])OCCCCCO2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-oxido-1,3,2-dioxaphosphocan-2-ium-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is QERAKPPAHKPSAL-WIHCDAFUSA-N. The full InChI is InChI=1S/C36H41N2O10P/c1-25-23-38(35(40)37-34(25)39)33-22-31(48-49(41)45-20-8-5-9-21-46-49)32(47-33)24-44-36(26-10-6-4-7-11-26,27-12-16-29(42-2)17-13-27)28-14-18-30(43-3)19-15-28/h4,6-7,10-19,23,31-33H,5,8-9,20-22,24H2,1-3H3,(H,37,39,40)/t31-,32+,33+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-oxido-1,3,2-dioxaphosphocan-2-ium-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-oxido-1,3,2-dioxaphosphocan-2-ium-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 692.70 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-oxido-1,3,2-dioxaphosphocan-2-ium-2-yl)oxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 101090223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).