[(2R,3R,4R,5R)-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

C55H52FN5O10 — CID 89400325

About [(2R,3R,4R,5R)-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-[[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 89400325) has the molecular formula C55H52FN5O10 and a molecular weight of 962.04 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-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-[[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: 89400325
• Molecular Formula: C55H52FN5O10
• Molecular Weight: 962.04 g/mol
• Exact Mass: 961.37
• IUPAC Name: [(2R,3R,4R,5R)-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@H](COC(c5ccccc5)(c5ccc(OC)cc5)c5ccc(OC)cc5)[C@@H](OC(=O)O)[C@@]4(C)F)c3n2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C55H52FN5O10/c1-53(56)47(71-52(62)63)45(33-69-55(38-15-11-8-12-16-38,39-21-29-43(66-4)30-22-39)40-23-31-44(67-5)32-24-40)70-50(53)61-34-57-46-48(61)58-51(59-49(46)68-6)60-54(35-13-9-7-10-14-35,36-17-25-41(64-2)26-18-36)37-19-27-42(65-3)28-20-37/h7-32,34,45,47,50H,33H2,1-6H3,(H,62,63)(H,58,59,60)/t45-,47-,50-,53-/m1/s1
• InChIKey: NZEDSWILMLHNMI-LRWMTQAZSA-N
• XLogP: 9.97
• TPSA: 166.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.04
LogP ≤ 5	9.97
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-[[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-[[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 89400325) is [(2R,3R,4R,5R)-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-[[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-[[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@H](COC(c5ccccc5)(c5ccc(OC)cc5)c5ccc(OC)cc5)[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-[[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 NZEDSWILMLHNMI-LRWMTQAZSA-N. The full InChI is InChI=1S/C55H52FN5O10/c1-53(56)47(71-52(62)63)45(33-69-55(38-15-11-8-12-16-38,39-21-29-43(66-4)30-22-39)40-23-31-44(67-5)32-24-40)70-50(53)61-34-57-46-48(61)58-51(59-49(46)68-6)60-54(35-13-9-7-10-14-35,36-17-25-41(64-2)26-18-36)37-19-27-42(65-3)28-20-37/h7-32,34,45,47,50H,33H2,1-6H3,(H,62,63)(H,58,59,60)/t45-,47-,50-,53-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-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-[[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 962.04 g/mol, XLogP of 9.97, 18 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-[[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 89400325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).