[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-nitrobenzenesulfonate

C37H35N3O11S — CID 12042673

About [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-nitrobenzenesulfonate

[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-nitrobenzenesulfonate (PubChem CID 12042673) has the molecular formula C37H35N3O11S and a molecular weight of 729.76 g/mol. Its IUPAC name is [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-nitrobenzenesulfonate
• PubChem CID: 12042673
• Molecular Formula: C37H35N3O11S
• Molecular Weight: 729.76 g/mol
• Exact Mass: 729.20
• IUPAC Name: [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-nitrobenzenesulfonate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H35N3O11S/c1-24-22-39(36(42)38-35(24)41)34-21-32(51-52(45,46)31-19-13-28(14-20-31)40(43)44)33(50-34)23-49-37(25-7-5-4-6-8-25,26-9-15-29(47-2)16-10-26)27-11-17-30(48-3)18-12-27/h4-20,22,32-34H,21,23H2,1-3H3,(H,38,41,42)/t32-,33-,34-/m1/s1
• InChIKey: HZJFGYMBYQRDRW-CKOYEXALSA-N
• XLogP: 4.84
• TPSA: 178.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.76
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-nitrobenzenesulfonate?

The IUPAC name of [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-nitrobenzenesulfonate (CID 12042673) is [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-nitrobenzenesulfonate.

What is the SMILES notation for [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-nitrobenzenesulfonate?

The canonical SMILES for [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-nitrobenzenesulfonate is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-nitrobenzenesulfonate?

The InChIKey is HZJFGYMBYQRDRW-CKOYEXALSA-N. The full InChI is InChI=1S/C37H35N3O11S/c1-24-22-39(36(42)38-35(24)41)34-21-32(51-52(45,46)31-19-13-28(14-20-31)40(43)44)33(50-34)23-49-37(25-7-5-4-6-8-25,26-9-15-29(47-2)16-10-26)27-11-17-30(48-3)18-12-27/h4-20,22,32-34H,21,23H2,1-3H3,(H,38,41,42)/t32-,33-,34-/m1/s1.

What are the key properties of [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-nitrobenzenesulfonate?

[(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-nitrobenzenesulfonate has a molecular weight of 729.76 g/mol, XLogP of 4.84, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-nitrobenzenesulfonate is sourced from PubChem (CID 12042673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).