N-[9-[(2R,3R,4S,5R)-3-hydroxy-4-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C35H37N5O7 — CID 139807946

About N-[9-[(2R,3R,4S,5R)-3-hydroxy-4-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R,4S,5R)-3-hydroxy-4-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 139807946) has the molecular formula C35H37N5O7 and a molecular weight of 639.71 g/mol. Its IUPAC name is N-[9-[(2R,3R,4S,5R)-3-hydroxy-4-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4S,5R)-3-hydroxy-4-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 139807946
• Molecular Formula: C35H37N5O7
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.27
• IUPAC Name: N-[9-[(2R,3R,4S,5R)-3-hydroxy-4-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: COOC[C@H]1O[C@](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@@H]1OC
• InChI: InChI=1S/C35H37N5O7/c1-22(2)31(42)38-33-37-30-27(32(43)39-33)36-21-40(30)35(29(41)28(44-3)26(47-35)20-46-45-4)34(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,21-22,26,28-29,41H,20H2,1-4H3,(H2,37,38,39,42,43)/t26-,28-,29-,35+/m1/s1
• InChIKey: GJHCRXQFBRZADZ-TUWUZZSMSA-N
• XLogP: 3.75
• TPSA: 149.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-4-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,3R,4S,5R)-3-hydroxy-4-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 139807946) is N-[9-[(2R,3R,4S,5R)-3-hydroxy-4-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2R,3R,4S,5R)-3-hydroxy-4-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2R,3R,4S,5R)-3-hydroxy-4-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is COOC[C@H]1O[C@](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)(C(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@@H]1OC.

What is the InChIKey of N-[9-[(2R,3R,4S,5R)-3-hydroxy-4-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is GJHCRXQFBRZADZ-TUWUZZSMSA-N. The full InChI is InChI=1S/C35H37N5O7/c1-22(2)31(42)38-33-37-30-27(32(43)39-33)36-21-40(30)35(29(41)28(44-3)26(47-35)20-46-45-4)34(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,21-22,26,28-29,41H,20H2,1-4H3,(H2,37,38,39,42,43)/t26-,28-,29-,35+/m1/s1.

What are the key properties of N-[9-[(2R,3R,4S,5R)-3-hydroxy-4-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(2R,3R,4S,5R)-3-hydroxy-4-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 639.71 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4S,5R)-3-hydroxy-4-methoxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 139807946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).