1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C38H37N3O10 — CID 102255660

About 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 102255660) has the molecular formula C38H37N3O10 and a molecular weight of 695.73 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 102255660
• Molecular Formula: C38H37N3O10
• Molecular Weight: 695.73 g/mol
• Exact Mass: 695.25
• IUPAC Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@@]2(OCc3ccccc3[N+](=O)[O-])O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H37N3O10/c1-25-22-40(36(44)39-35(25)43)34-21-33(42)37(51-34,49-23-26-9-7-8-12-32(26)41(45)46)24-50-38(27-10-5-4-6-11-27,28-13-17-30(47-2)18-14-28)29-15-19-31(48-3)20-16-29/h4-20,22,33-34,42H,21,23-24H2,1-3H3,(H,39,43,44)/t33-,34+,37+/m0/s1
• InChIKey: BEONLIMXMAFBIB-YTFBDJPQSA-N
• XLogP: 4.97
• TPSA: 164.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.73
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-hydroxy-5-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 102255660) is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[(2-nitrophenyl)methoxy]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-hydroxy-5-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@@]2(OCc3ccccc3[N+](=O)[O-])O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is BEONLIMXMAFBIB-YTFBDJPQSA-N. The full InChI is InChI=1S/C38H37N3O10/c1-25-22-40(36(44)39-35(25)43)34-21-33(42)37(51-34,49-23-26-9-7-8-12-32(26)41(45)46)24-50-38(27-10-5-4-6-11-27,28-13-17-30(47-2)18-14-28)29-15-19-31(48-3)20-16-29/h4-20,22,33-34,42H,21,23-24H2,1-3H3,(H,39,43,44)/t33-,34+,37+/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 695.73 g/mol, XLogP of 4.97, 13 rotatable bonds, 2 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-hydroxy-5-[(2-nitrophenyl)methoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 102255660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).