[(2R,3S,4R,5S)-4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate

C31H31N5O8S — CID 11767380

About [(2R,3S,4R,5S)-4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate

[(2R,3S,4R,5S)-4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate (PubChem CID 11767380) has the molecular formula C31H31N5O8S and a molecular weight of 633.68 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
• PubChem CID: 11767380
• Molecular Formula: C31H31N5O8S
• Molecular Weight: 633.68 g/mol
• Exact Mass: 633.19
• IUPAC Name: [(2R,3S,4R,5S)-4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)[C@@H](OS(C)(=O)=O)[C@@H]2N=[N+]=[N-])(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H31N5O8S/c1-20-18-36(30(38)33-28(20)37)29-27(44-45(3,39)40)26(34-35-32)25(43-29)19-42-31(21-10-6-4-7-11-21,22-12-8-5-9-13-22)23-14-16-24(41-2)17-15-23/h4-18,25-27,29H,19H2,1-3H3,(H,33,37,38)/t25-,26-,27+,29-/m1/s1
• InChIKey: OVCTVPGWZHILQR-CITHKVLSSA-N
• XLogP: 3.78
• TPSA: 174.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate?

The IUPAC name of [(2R,3S,4R,5S)-4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate (CID 11767380) is [(2R,3S,4R,5S)-4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate.

What is the SMILES notation for [(2R,3S,4R,5S)-4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate?

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

What is the InChIKey of [(2R,3S,4R,5S)-4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate?

The InChIKey is OVCTVPGWZHILQR-CITHKVLSSA-N. The full InChI is InChI=1S/C31H31N5O8S/c1-20-18-36(30(38)33-28(20)37)29-27(44-45(3,39)40)26(34-35-32)25(43-29)19-42-31(21-10-6-4-7-11-21,22-12-8-5-9-13-22)23-14-16-24(41-2)17-15-23/h4-18,25-27,29H,19H2,1-3H3,(H,33,37,38)/t25-,26-,27+,29-/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate?

[(2R,3S,4R,5S)-4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate has a molecular weight of 633.68 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-4-azido-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate is sourced from PubChem (CID 11767380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).