N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

C27H37N5O5Si — CID 166450496

About N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 166450496) has the molecular formula C27H37N5O5Si and a molecular weight of 539.71 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 166450496
• Molecular Formula: C27H37N5O5Si
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.26
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
• SMILES: CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@H](O)C2CC2)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
• InChI: InChI=1S/C27H37N5O5Si/c1-27(2,3)38(5,6)37-21-20(19(33)16-12-13-16)36-26(22(21)35-4)32-15-30-18-23(28-14-29-24(18)32)31-25(34)17-10-8-7-9-11-17/h7-11,14-16,19-22,26,33H,12-13H2,1-6H3,(H,28,29,31,34)/t19-,20-,21-,22-,26-/m1/s1
• InChIKey: SPJHKXUWXYQHIC-DZNIXNCWSA-N
• XLogP: 4.15
• TPSA: 120.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide (CID 166450496) is N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]([C@H](O)C2CC2)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is SPJHKXUWXYQHIC-DZNIXNCWSA-N. The full InChI is InChI=1S/C27H37N5O5Si/c1-27(2,3)38(5,6)37-21-20(19(33)16-12-13-16)36-26(22(21)35-4)32-15-30-18-23(28-14-29-24(18)32)31-25(34)17-10-8-7-9-11-17/h7-11,14-16,19-22,26,33H,12-13H2,1-6H3,(H,28,29,31,34)/t19-,20-,21-,22-,26-/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 539.71 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(R)-cyclopropyl(hydroxy)methyl]-3-methoxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 166450496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).