2-[[(2R,3S,5S)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]-5-trityloxolan-2-yl]methoxycarbonyl]benzoic acid

C38H33N5O7 — CID 87149754

About 2-[[(2R,3S,5S)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]-5-trityloxolan-2-yl]methoxycarbonyl]benzoic acid

2-[[(2R,3S,5S)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]-5-trityloxolan-2-yl]methoxycarbonyl]benzoic acid (PubChem CID 87149754) has the molecular formula C38H33N5O7 and a molecular weight of 671.71 g/mol. Its IUPAC name is 2-[[(2R,3S,5S)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]-5-trityloxolan-2-yl]methoxycarbonyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3S,5S)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]-5-trityloxolan-2-yl]methoxycarbonyl]benzoic acid
• PubChem CID: 87149754
• Molecular Formula: C38H33N5O7
• Molecular Weight: 671.71 g/mol
• Exact Mass: 671.24
• IUPAC Name: 2-[[(2R,3S,5S)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]-5-trityloxolan-2-yl]methoxycarbonyl]benzoic acid
• SMILES: CONc1ncnc2c1ncn2[C@@]1(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](O)[C@@H](COC(=O)c2ccccc2C(=O)O)O1
• InChI: InChI=1S/C38H33N5O7/c1-48-42-33-32-34(40-23-39-33)43(24-41-32)37(21-30(44)31(50-37)22-49-36(47)29-20-12-11-19-28(29)35(45)46)38(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-20,23-24,30-31,44H,21-22H2,1H3,(H,45,46)(H,39,40,42)/t30-,31+,37-/m0/s1
• InChIKey: WRBXIQKYGILJBK-NKAWTWKPSA-N
• XLogP: 5.19
• TPSA: 157.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.71
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[[(2R,3S,5S)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]-5-trityloxolan-2-yl]methoxycarbonyl]benzoic acid?

The IUPAC name of 2-[[(2R,3S,5S)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]-5-trityloxolan-2-yl]methoxycarbonyl]benzoic acid (CID 87149754) is 2-[[(2R,3S,5S)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]-5-trityloxolan-2-yl]methoxycarbonyl]benzoic acid.

What is the SMILES notation for 2-[[(2R,3S,5S)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]-5-trityloxolan-2-yl]methoxycarbonyl]benzoic acid?

The canonical SMILES for 2-[[(2R,3S,5S)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]-5-trityloxolan-2-yl]methoxycarbonyl]benzoic acid is CONc1ncnc2c1ncn2[C@@]1(C(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](O)[C@@H](COC(=O)c2ccccc2C(=O)O)O1.

What is the InChIKey of 2-[[(2R,3S,5S)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]-5-trityloxolan-2-yl]methoxycarbonyl]benzoic acid?

The InChIKey is WRBXIQKYGILJBK-NKAWTWKPSA-N. The full InChI is InChI=1S/C38H33N5O7/c1-48-42-33-32-34(40-23-39-33)43(24-41-32)37(21-30(44)31(50-37)22-49-36(47)29-20-12-11-19-28(29)35(45)46)38(25-13-5-2-6-14-25,26-15-7-3-8-16-26)27-17-9-4-10-18-27/h2-20,23-24,30-31,44H,21-22H2,1H3,(H,45,46)(H,39,40,42)/t30-,31+,37-/m0/s1.

What are the key properties of 2-[[(2R,3S,5S)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]-5-trityloxolan-2-yl]methoxycarbonyl]benzoic acid?

2-[[(2R,3S,5S)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]-5-trityloxolan-2-yl]methoxycarbonyl]benzoic acid has a molecular weight of 671.71 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3S,5S)-3-hydroxy-5-[6-(methoxyamino)purin-9-yl]-5-trityloxolan-2-yl]methoxycarbonyl]benzoic acid is sourced from PubChem (CID 87149754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).