1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-(2-nitrophenyl)sulfonyloxolan-2-yl]-3-[(2,4-dimethoxyphenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione

C51H54N3O16S+ — CID 87391474

About 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-(2-nitrophenyl)sulfonyloxolan-2-yl]-3-[(2,4-dimethoxyphenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-(2-nitrophenyl)sulfonyloxolan-2-yl]-3-[(2,4-dimethoxyphenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione (PubChem CID 87391474) has the molecular formula C51H54N3O16S+ and a molecular weight of 997.06 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-(2-nitrophenyl)sulfonyloxolan-2-yl]-3-[(2,4-dimethoxyphenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-(2-nitrophenyl)sulfonyloxolan-2-yl]-3-[(2,4-dimethoxyphenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
• PubChem CID: 87391474
• Molecular Formula: C51H54N3O16S+
• Molecular Weight: 997.06 g/mol
• Exact Mass: 996.32
• IUPAC Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-(2-nitrophenyl)sulfonyloxolan-2-yl]-3-[(2,4-dimethoxyphenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H]([N+]3([C@H]4C[C@H](O)[C@@H](CO)O4)C=C(C)C(=O)N(Cc4ccc(OC)cc4OC)C3=O)C[C@]2(O)S(=O)(=O)c2ccccc2[N+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C51H54N3O16S/c1-32-29-54(46-26-41(56)43(30-55)69-46,49(58)52(48(32)57)28-33-15-20-39(66-4)25-42(33)67-5)47-27-50(59,71(62,63)44-14-10-9-13-40(44)53(60)61)45(70-47)31-68-51(34-11-7-6-8-12-34,35-16-21-37(64-2)22-17-35)36-18-23-38(65-3)24-19-36/h6-25,29,41,43,45-47,55-56,59H,26-28,30-31H2,1-5H3/q+1/t41-,43+,45+,46+,47+,50-,54?/m0/s1
• InChIKey: QESLCBJWFVBZJZ-NMNRQIEMSA-N
• XLogP: 5.57
• TPSA: 239.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.06
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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-4-(2-nitrophenyl)sulfonyloxolan-2-yl]-3-[(2,4-dimethoxyphenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-(2-nitrophenyl)sulfonyloxolan-2-yl]-3-[(2,4-dimethoxyphenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione (CID 87391474) is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-(2-nitrophenyl)sulfonyloxolan-2-yl]-3-[(2,4-dimethoxyphenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-(2-nitrophenyl)sulfonyloxolan-2-yl]-3-[(2,4-dimethoxyphenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-(2-nitrophenyl)sulfonyloxolan-2-yl]-3-[(2,4-dimethoxyphenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H]([N+]3([C@H]4C[C@H](O)[C@@H](CO)O4)C=C(C)C(=O)N(Cc4ccc(OC)cc4OC)C3=O)C[C@]2(O)S(=O)(=O)c2ccccc2[N+](=O)[O-])(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-(2-nitrophenyl)sulfonyloxolan-2-yl]-3-[(2,4-dimethoxyphenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione?

The InChIKey is QESLCBJWFVBZJZ-NMNRQIEMSA-N. The full InChI is InChI=1S/C51H54N3O16S/c1-32-29-54(46-26-41(56)43(30-55)69-46,49(58)52(48(32)57)28-33-15-20-39(66-4)25-42(33)67-5)47-27-50(59,71(62,63)44-14-10-9-13-40(44)53(60)61)45(70-47)31-68-51(34-11-7-6-8-12-34,35-16-21-37(64-2)22-17-35)36-18-23-38(65-3)24-19-36/h6-25,29,41,43,45-47,55-56,59H,26-28,30-31H2,1-5H3/q+1/t41-,43+,45+,46+,47+,50-,54?/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-(2-nitrophenyl)sulfonyloxolan-2-yl]-3-[(2,4-dimethoxyphenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione?

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-(2-nitrophenyl)sulfonyloxolan-2-yl]-3-[(2,4-dimethoxyphenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione has a molecular weight of 997.06 g/mol, XLogP of 5.57, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-4-(2-nitrophenyl)sulfonyloxolan-2-yl]-3-[(2,4-dimethoxyphenyl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 87391474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).