N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(methylperoxymethyl)-4-[(2-nitrophenyl)methoxy]-2-trityloxolan-2-yl]purin-6-yl]benzamide

C44H38N6O8 — CID 172762677

About N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(methylperoxymethyl)-4-[(2-nitrophenyl)methoxy]-2-trityloxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(methylperoxymethyl)-4-[(2-nitrophenyl)methoxy]-2-trityloxolan-2-yl]purin-6-yl]benzamide (PubChem CID 172762677) has the molecular formula C44H38N6O8 and a molecular weight of 778.82 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(methylperoxymethyl)-4-[(2-nitrophenyl)methoxy]-2-trityloxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(methylperoxymethyl)-4-[(2-nitrophenyl)methoxy]-2-trityloxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 172762677
• Molecular Formula: C44H38N6O8
• Molecular Weight: 778.82 g/mol
• Exact Mass: 778.28
• IUPAC Name: N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(methylperoxymethyl)-4-[(2-nitrophenyl)methoxy]-2-trityloxolan-2-yl]purin-6-yl]benzamide
• SMILES: COOC[C@H]1O[C@](n2cnc3c(NC(=O)c4ccccc4)ncnc32)(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@@H]1OCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C44H38N6O8/c1-55-57-27-36-38(56-26-31-18-14-15-25-35(31)50(53)54)39(51)44(58-36,49-29-47-37-40(45-28-46-41(37)49)48-42(52)30-16-6-2-7-17-30)43(32-19-8-3-9-20-32,33-21-10-4-11-22-33)34-23-12-5-13-24-34/h2-25,28-29,36,38-39,51H,26-27H2,1H3,(H,45,46,48,52)/t36-,38-,39-,44+/m1/s1
• InChIKey: LWZWEDOLOFOKEN-MWBKEBGASA-N
• XLogP: 6.60
• TPSA: 172.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.82
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
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': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(methylperoxymethyl)-4-[(2-nitrophenyl)methoxy]-2-trityloxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(methylperoxymethyl)-4-[(2-nitrophenyl)methoxy]-2-trityloxolan-2-yl]purin-6-yl]benzamide (CID 172762677) is N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(methylperoxymethyl)-4-[(2-nitrophenyl)methoxy]-2-trityloxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(methylperoxymethyl)-4-[(2-nitrophenyl)methoxy]-2-trityloxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(methylperoxymethyl)-4-[(2-nitrophenyl)methoxy]-2-trityloxolan-2-yl]purin-6-yl]benzamide is COOC[C@H]1O[C@](n2cnc3c(NC(=O)c4ccccc4)ncnc32)(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@@H]1OCc1ccccc1[N+](=O)[O-].

What is the InChIKey of N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(methylperoxymethyl)-4-[(2-nitrophenyl)methoxy]-2-trityloxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is LWZWEDOLOFOKEN-MWBKEBGASA-N. The full InChI is InChI=1S/C44H38N6O8/c1-55-57-27-36-38(56-26-31-18-14-15-25-35(31)50(53)54)39(51)44(58-36,49-29-47-37-40(45-28-46-41(37)49)48-42(52)30-16-6-2-7-17-30)43(32-19-8-3-9-20-32,33-21-10-4-11-22-33)34-23-12-5-13-24-34/h2-25,28-29,36,38-39,51H,26-27H2,1H3,(H,45,46,48,52)/t36-,38-,39-,44+/m1/s1.

What are the key properties of N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(methylperoxymethyl)-4-[(2-nitrophenyl)methoxy]-2-trityloxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(methylperoxymethyl)-4-[(2-nitrophenyl)methoxy]-2-trityloxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 778.82 g/mol, XLogP of 6.60, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4S,5R)-3-hydroxy-5-(methylperoxymethyl)-4-[(2-nitrophenyl)methoxy]-2-trityloxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 172762677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).