[(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate

C27H47N5O7Si2 — CID 136775486

About [(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate

[(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate (PubChem CID 136775486) has the molecular formula C27H47N5O7Si2 and a molecular weight of 609.87 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate
• PubChem CID: 136775486
• Molecular Formula: C27H47N5O7Si2
• Molecular Weight: 609.87 g/mol
• Exact Mass: 609.30
• IUPAC Name: [(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate
• SMILES: CC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(C)=O)c(=O)[nH]1
• InChI: InChI=1S/C27H47N5O7Si2/c1-16(33)29-25-30-22-20(23(35)31-25)28-15-32(22)24-18(13-36-17(2)34)21(39-41(11,12)27(6,7)8)19(38-24)14-37-40(9,10)26(3,4)5/h15,18-19,21,24H,13-14H2,1-12H3,(H2,29,30,31,33,35)/t18-,19-,21+,24-/m1/s1
• InChIKey: BVUUCLYZMIJWTC-PDSFRDGWSA-N
• XLogP: 4.57
• TPSA: 146.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.87
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate (CID 136775486) is [(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate is CC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2COC(C)=O)c(=O)[nH]1.

What is the InChIKey of [(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate?

The InChIKey is BVUUCLYZMIJWTC-PDSFRDGWSA-N. The full InChI is InChI=1S/C27H47N5O7Si2/c1-16(33)29-25-30-22-20(23(35)31-25)28-15-32(22)24-18(13-36-17(2)34)21(39-41(11,12)27(6,7)8)19(38-24)14-37-40(9,10)26(3,4)5/h15,18-19,21,24H,13-14H2,1-12H3,(H2,29,30,31,33,35)/t18-,19-,21+,24-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate?

[(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate has a molecular weight of 609.87 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-2-(2-acetamido-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]methyl acetate is sourced from PubChem (CID 136775486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).