[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate

C55H49F2N11O11S — CID 167380044

About [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate (PubChem CID 167380044) has the molecular formula C55H49F2N11O11S and a molecular weight of 1110.13 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate
• PubChem CID: 167380044
• Molecular Formula: C55H49F2N11O11S
• Molecular Weight: 1110.13 g/mol
• Exact Mass: 1109.33
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate
• SMILES: COc1ccc(C(O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CNS(=O)(=O)O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C55H49F2N11O11S/c1-74-37-22-18-35(19-23-37)55(34-16-10-5-11-17-34,36-20-24-38(75-2)25-21-36)78-45-39(76-53(41(45)56)67-30-62-43-47(58-28-60-49(43)67)65-51(70)32-12-6-3-7-13-32)26-64-80(72,73)79-46-40(27-69)77-54(42(46)57)68-31-63-44-48(59-29-61-50(44)68)66-52(71)33-14-8-4-9-15-33/h3-25,28-31,39-42,45-46,53-54,64,69H,26-27H2,1-2H3,(H,58,60,65,70)(H,59,61,66,71)/t39-,40-,41-,42-,45-,46-,53-,54-/m1/s1
• InChIKey: QQJOBBCXQCPPTA-UXTSNXPFSA-N
• XLogP: 6.25
• TPSA: 267.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.13
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate?

The IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate (CID 167380044) is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate is COc1ccc(C(O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CNS(=O)(=O)O[C@H]2[C@@H](F)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate?

The InChIKey is QQJOBBCXQCPPTA-UXTSNXPFSA-N. The full InChI is InChI=1S/C55H49F2N11O11S/c1-74-37-22-18-35(19-23-37)55(34-16-10-5-11-17-34,36-20-24-38(75-2)25-21-36)78-45-39(76-53(41(45)56)67-30-62-43-47(58-28-60-49(43)67)65-51(70)32-12-6-3-7-13-32)26-64-80(72,73)79-46-40(27-69)77-54(42(46)57)68-31-63-44-48(59-29-61-50(44)68)66-52(71)33-14-8-4-9-15-33/h3-25,28-31,39-42,45-46,53-54,64,69H,26-27H2,1-2H3,(H,58,60,65,70)(H,59,61,66,71)/t39-,40-,41-,42-,45-,46-,53-,54-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate?

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate has a molecular weight of 1110.13 g/mol, XLogP of 6.25, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate is sourced from PubChem (CID 167380044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).