N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

C49H60N6O7Si2 — CID 136901632

About N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 136901632) has the molecular formula C49H60N6O7Si2 and a molecular weight of 901.23 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• PubChem CID: 136901632
• Molecular Formula: C49H60N6O7Si2
• Molecular Weight: 901.23 g/mol
• Exact Mass: 900.41
• IUPAC Name: N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
• SMILES: C=NOCCO[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
• InChI: InChI=1S/C49H60N6O7Si2/c1-34(2)44(56)53-47-52-43-40(45(57)54-47)51-33-55(43)46-42(58-30-31-59-50-9)41(62-64(49(6,7)8,37-26-18-12-19-27-37)38-28-20-13-21-29-38)39(61-46)32-60-63(48(3,4)5,35-22-14-10-15-23-35)36-24-16-11-17-25-36/h10-29,33-34,39,41-42,46H,9,30-32H2,1-8H3,(H2,52,53,54,56,57)/t39-,41-,42-,46-/m1/s1
• InChIKey: NOYTZPVDGGKEQN-AFEJEOOQSA-N
• XLogP: 6.15
• TPSA: 151.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.23
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The IUPAC name of N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 136901632) is N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

What is the SMILES notation for N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The canonical SMILES for N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is C=NOCCO[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.

What is the InChIKey of N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

The InChIKey is NOYTZPVDGGKEQN-AFEJEOOQSA-N. The full InChI is InChI=1S/C49H60N6O7Si2/c1-34(2)44(56)53-47-52-43-40(45(57)54-47)51-33-55(43)46-42(58-30-31-59-50-9)41(62-64(49(6,7)8,37-26-18-12-19-27-37)38-28-20-13-21-29-38)39(61-46)32-60-63(48(3,4)5,35-22-14-10-15-23-35)36-24-16-11-17-25-36/h10-29,33-34,39,41-42,46H,9,30-32H2,1-8H3,(H2,52,53,54,56,57)/t39-,41-,42-,46-/m1/s1.

What are the key properties of N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?

N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 901.23 g/mol, XLogP of 6.15, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[2-(methylideneamino)oxyethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 136901632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).