N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide

C34H58IN3O6Si3 — CID 122232762

About N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide (PubChem CID 122232762) has the molecular formula C34H58IN3O6Si3 and a molecular weight of 816.01 g/mol. Its IUPAC name is N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 122232762
• Molecular Formula: C34H58IN3O6Si3
• Molecular Weight: 816.01 g/mol
• Exact Mass: 815.27
• IUPAC Name: N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(I)c(NC(=O)c3ccccc3)nc2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C34H58IN3O6Si3/c1-32(2,3)45(10,11)41-22-25-26(43-46(12,13)33(4,5)6)27(44-47(14,15)34(7,8)9)30(42-25)38-21-24(35)28(37-31(38)40)36-29(39)23-19-17-16-18-20-23/h16-21,25-27,30H,22H2,1-15H3,(H,36,37,39,40)/t25-,26-,27-,30-/m1/s1
• InChIKey: GLKPIOXYKHCPCV-NSBPXKJOSA-N
• XLogP: 8.80
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.01
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide (CID 122232762) is N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cc(I)c(NC(=O)c3ccccc3)nc2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is GLKPIOXYKHCPCV-NSBPXKJOSA-N. The full InChI is InChI=1S/C34H58IN3O6Si3/c1-32(2,3)45(10,11)41-22-25-26(43-46(12,13)33(4,5)6)27(44-47(14,15)34(7,8)9)30(42-25)38-21-24(35)28(37-31(38)40)36-29(39)23-19-17-16-18-20-23/h16-21,25-27,30H,22H2,1-15H3,(H,36,37,39,40)/t25-,26-,27-,30-/m1/s1.

What are the key properties of N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 816.01 g/mol, XLogP of 8.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 122232762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).