[(2R,3R,4R,5R)-2-benzyl-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-yl] hydrogen carbonate

C62H58FN5O10 — CID 87401803

About [(2R,3R,4R,5R)-2-benzyl-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-yl] hydrogen carbonate

[(2R,3R,4R,5R)-2-benzyl-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-yl] hydrogen carbonate (PubChem CID 87401803) has the molecular formula C62H58FN5O10 and a molecular weight of 1052.17 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-benzyl-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-benzyl-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-yl] hydrogen carbonate
• PubChem CID: 87401803
• Molecular Formula: C62H58FN5O10
• Molecular Weight: 1052.17 g/mol
• Exact Mass: 1051.42
• IUPAC Name: [(2R,3R,4R,5R)-2-benzyl-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-yl] hydrogen carbonate
• SMILES: COc1ccc(C(Nc2nc(OC)c3ncn([C@@H]4O[C@@](COC(c5ccccc5)(c5ccc(OC)cc5)c5ccc(OC)cc5)(Cc5ccccc5)[C@@H](OC(=O)O)[C@@]4(C)F)c3n2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C62H58FN5O10/c1-59(63)55(77-58(69)70)60(38-41-16-10-7-11-17-41,39-76-62(45-20-14-9-15-21-45,46-26-34-50(73-4)35-27-46)47-28-36-51(74-5)37-29-47)78-56(59)68-40-64-52-53(68)65-57(66-54(52)75-6)67-61(42-18-12-8-13-19-42,43-22-30-48(71-2)31-23-43)44-24-32-49(72-3)33-25-44/h7-37,40,55-56H,38-39H2,1-6H3,(H,69,70)(H,65,66,67)/t55-,56+,59+,60+/m0/s1
• InChIKey: LGWGOIFYJZBEBN-MOQGMYKRSA-N
• XLogP: 11.58
• TPSA: 166.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.17
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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)-2-benzyl-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-yl] hydrogen carbonate?

The IUPAC name of [(2R,3R,4R,5R)-2-benzyl-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-yl] hydrogen carbonate (CID 87401803) is [(2R,3R,4R,5R)-2-benzyl-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-yl] hydrogen carbonate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-benzyl-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-yl] hydrogen carbonate?

The canonical SMILES for [(2R,3R,4R,5R)-2-benzyl-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-yl] hydrogen carbonate is COc1ccc(C(Nc2nc(OC)c3ncn([C@@H]4O[C@@](COC(c5ccccc5)(c5ccc(OC)cc5)c5ccc(OC)cc5)(Cc5ccccc5)[C@@H](OC(=O)O)[C@@]4(C)F)c3n2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,4R,5R)-2-benzyl-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-yl] hydrogen carbonate?

The InChIKey is LGWGOIFYJZBEBN-MOQGMYKRSA-N. The full InChI is InChI=1S/C62H58FN5O10/c1-59(63)55(77-58(69)70)60(38-41-16-10-7-11-17-41,39-76-62(45-20-14-9-15-21-45,46-26-34-50(73-4)35-27-46)47-28-36-51(74-5)37-29-47)78-56(59)68-40-64-52-53(68)65-57(66-54(52)75-6)67-61(42-18-12-8-13-19-42,43-22-30-48(71-2)31-23-43)44-24-32-49(72-3)33-25-44/h7-37,40,55-56H,38-39H2,1-6H3,(H,69,70)(H,65,66,67)/t55-,56+,59+,60+/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-2-benzyl-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-yl] hydrogen carbonate?

[(2R,3R,4R,5R)-2-benzyl-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-yl] hydrogen carbonate has a molecular weight of 1052.17 g/mol, XLogP of 11.58, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-benzyl-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-methoxypurin-9-yl]-4-fluoro-4-methyloxolan-3-yl] hydrogen carbonate is sourced from PubChem (CID 87401803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).