[(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate

C28H37N5O8Si — CID 135494431

About [(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate

[(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate (PubChem CID 135494431) has the molecular formula C28H37N5O8Si and a molecular weight of 599.72 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
• PubChem CID: 135494431
• Molecular Formula: C28H37N5O8Si
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.24
• IUPAC Name: [(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
• SMILES: CC(=O)CCC(=O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)c3ccccc3)nc21
• InChI: InChI=1S/C28H37N5O8Si/c1-16(35)12-13-19(36)40-22-21(41-42(5,6)28(2,3)4)18(14-34)39-26(22)33-15-29-20-23(33)30-27(32-25(20)38)31-24(37)17-10-8-7-9-11-17/h7-11,15,18,21-22,26,34H,12-14H2,1-6H3,(H2,30,31,32,37,38)/t18-,21-,22-,26-/m1/s1
• InChIKey: BZHSDIDPZMUIMO-IUVOSCESSA-N
• XLogP: 2.93
• TPSA: 174.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate?

The IUPAC name of [(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate (CID 135494431) is [(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate?

The canonical SMILES for [(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)c3ccccc3)nc21.

What is the InChIKey of [(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate?

The InChIKey is BZHSDIDPZMUIMO-IUVOSCESSA-N. The full InChI is InChI=1S/C28H37N5O8Si/c1-16(35)12-13-19(36)40-22-21(41-42(5,6)28(2,3)4)18(14-34)39-26(22)33-15-29-20-23(33)30-27(32-25(20)38)31-24(37)17-10-8-7-9-11-17/h7-11,15,18,21-22,26,34H,12-14H2,1-6H3,(H2,30,31,32,37,38)/t18-,21-,22-,26-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate?

[(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate has a molecular weight of 599.72 g/mol, XLogP of 2.93, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-(2-benzamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 135494431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).