benzyl [(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] carbonate

C62H58FN5O10 — CID 86658527

About benzyl [(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] carbonate

benzyl [(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] carbonate (PubChem CID 86658527) has the molecular formula C62H58FN5O10 and a molecular weight of 1052.17 g/mol. Its IUPAC name is benzyl [(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] carbonate.

Molecular Properties

• Compound Name: benzyl [(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] carbonate
• PubChem CID: 86658527
• Molecular Formula: C62H58FN5O10
• Molecular Weight: 1052.17 g/mol
• Exact Mass: 1051.42
• IUPAC Name: benzyl [(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] carbonate
• SMILES: COc1ccc(C(Nc2nc(OC)c3ncn([C@@H]4O[C@H](COC(c5ccccc5)(c5ccc(OC)cc5)c5ccc(OC)cc5)[C@@H](OC(=O)OCc5ccccc5)[C@@]4(C)F)c3n2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C62H58FN5O10/c1-60(63)54(78-59(69)75-38-41-16-10-7-11-17-41)52(39-76-62(45-20-14-9-15-21-45,46-26-34-50(72-4)35-27-46)47-28-36-51(73-5)37-29-47)77-57(60)68-40-64-53-55(68)65-58(66-56(53)74-6)67-61(42-18-12-8-13-19-42,43-22-30-48(70-2)31-23-43)44-24-32-49(71-3)33-25-44/h7-37,40,52,54,57H,38-39H2,1-6H3,(H,65,66,67)/t52-,54-,57-,60-/m1/s1
• InChIKey: AEKKLSDGTCXUTK-MDDIFOJLSA-N
• XLogP: 11.63
• TPSA: 155.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.17
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl [(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] carbonate?

The IUPAC name of benzyl [(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] carbonate (CID 86658527) is benzyl [(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] carbonate.

What is the SMILES notation for benzyl [(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] carbonate?

The canonical SMILES for benzyl [(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] carbonate is COc1ccc(C(Nc2nc(OC)c3ncn([C@@H]4O[C@H](COC(c5ccccc5)(c5ccc(OC)cc5)c5ccc(OC)cc5)[C@@H](OC(=O)OCc5ccccc5)[C@@]4(C)F)c3n2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of benzyl [(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] carbonate?

The InChIKey is AEKKLSDGTCXUTK-MDDIFOJLSA-N. The full InChI is InChI=1S/C62H58FN5O10/c1-60(63)54(78-59(69)75-38-41-16-10-7-11-17-41)52(39-76-62(45-20-14-9-15-21-45,46-26-34-50(72-4)35-27-46)47-28-36-51(73-5)37-29-47)77-57(60)68-40-64-53-55(68)65-58(66-56(53)74-6)67-61(42-18-12-8-13-19-42,43-22-30-48(70-2)31-23-43)44-24-32-49(71-3)33-25-44/h7-37,40,52,54,57H,38-39H2,1-6H3,(H,65,66,67)/t52-,54-,57-,60-/m1/s1.

What are the key properties of benzyl [(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] carbonate?

benzyl [(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] carbonate has a molecular weight of 1052.17 g/mol, XLogP of 11.63, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [(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] carbonate is sourced from PubChem (CID 86658527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).