[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl N-[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorooxolan-3-yl]sulfamate

C44H64FN11O10SSi2 — CID 159863418

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

[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl N-[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorooxolan-3-yl]sulfamate (PubChem CID 159863418) has the molecular formula C44H64FN11O10SSi2 and a molecular weight of 1014.30 g/mol. Its IUPAC name is [(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl N-[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorooxolan-3-yl]sulfamate.

Molecular Properties

• Compound Name: [(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl N-[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorooxolan-3-yl]sulfamate
• PubChem CID: 159863418
• Molecular Formula: C44H64FN11O10SSi2
• Molecular Weight: 1014.30 g/mol
• Exact Mass: 1013.41
• IUPAC Name: [(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl N-[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorooxolan-3-yl]sulfamate
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2C2O[C@H](COS(=O)(=O)N[C@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1
• InChI: InChI=1S/C44H64FN11O10SSi2/c1-24(2)37(57)52-42-51-36-32(39(59)53-42)49-23-56(36)41-33(66-69(12,13)44(7,8)9)25(3)27(64-41)19-62-67(60,61)54-30-28(20-63-68(10,11)43(4,5)6)65-40(29(30)45)55-22-48-31-34(46-21-47-35(31)55)50-38(58)26-17-15-14-16-18-26/h14-18,21-25,27-30,33,40-41,54H,19-20H2,1-13H3,(H,46,47,50,58)(H2,51,52,53,57,59)/t25-,27-,28-,29-,30-,33-,40-,41?/m1/s1
• InChIKey: BLSBGBHMCVUNLT-SWSJZDOOSA-N
• XLogP: 6.21
• TPSA: 257.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.30
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl N-[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorooxolan-3-yl]sulfamate (CID 159863418) is [(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl N-[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorooxolan-3-yl]sulfamate.

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

The canonical SMILES for [(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl N-[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorooxolan-3-yl]sulfamate is CC(C)C(=O)Nc1nc2c(ncn2C2O[C@H](COS(=O)(=O)N[C@H]3[C@@H](F)[C@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)O[C@@H]3CO[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]1.

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

The InChIKey is BLSBGBHMCVUNLT-SWSJZDOOSA-N. The full InChI is InChI=1S/C44H64FN11O10SSi2/c1-24(2)37(57)52-42-51-36-32(39(59)53-42)49-23-56(36)41-33(66-69(12,13)44(7,8)9)25(3)27(64-41)19-62-67(60,61)54-30-28(20-63-68(10,11)43(4,5)6)65-40(29(30)45)55-22-48-31-34(46-21-47-35(31)55)50-38(58)26-17-15-14-16-18-26/h14-18,21-25,27-30,33,40-41,54H,19-20H2,1-13H3,(H,46,47,50,58)(H2,51,52,53,57,59)/t25-,27-,28-,29-,30-,33-,40-,41?/m1/s1.

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

[(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl N-[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorooxolan-3-yl]sulfamate has a molecular weight of 1014.30 g/mol, XLogP of 6.21, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl N-[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-fluorooxolan-3-yl]sulfamate is sourced from PubChem (CID 159863418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).