2-[9-[(2S,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate

C61H56N4O11 — CID 156579673

About 2-[9-[(2S,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate

2-[9-[(2S,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate (PubChem CID 156579673) has the molecular formula C61H56N4O11 and a molecular weight of 1021.14 g/mol. Its IUPAC name is 2-[9-[(2S,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate.

Molecular Properties

• Compound Name: 2-[9-[(2S,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate
• PubChem CID: 156579673
• Molecular Formula: C61H56N4O11
• Molecular Weight: 1021.14 g/mol
• Exact Mass: 1020.39
• IUPAC Name: 2-[9-[(2S,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate
• SMILES: COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(=O)n(CCOC(=O)c5ccccc5)cnc43)[C@@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C61H56N4O11/c1-69-48-28-20-44(21-29-48)60(42-16-10-6-11-17-42,45-22-30-49(70-2)31-23-45)74-38-52-54(66)55(58(75-52)65-40-62-53-56(65)63-39-64(57(53)67)36-37-73-59(68)41-14-8-5-9-15-41)76-61(43-18-12-7-13-19-43,46-24-32-50(71-3)33-25-46)47-26-34-51(72-4)35-27-47/h5-35,39-40,52,54-55,58,66H,36-38H2,1-4H3/t52-,54+,55-,58-/m0/s1
• InChIKey: WOAYBMKEGLDMSM-USDWQOJWSA-N
• XLogP: 9.13
• TPSA: 163.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.14
LogP ≤ 5	9.13
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 2-[9-[(2S,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate?

The IUPAC name of 2-[9-[(2S,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate (CID 156579673) is 2-[9-[(2S,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate.

What is the SMILES notation for 2-[9-[(2S,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate?

The canonical SMILES for 2-[9-[(2S,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate is COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(=O)n(CCOC(=O)c5ccccc5)cnc43)[C@@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[9-[(2S,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate?

The InChIKey is WOAYBMKEGLDMSM-USDWQOJWSA-N. The full InChI is InChI=1S/C61H56N4O11/c1-69-48-28-20-44(21-29-48)60(42-16-10-6-11-17-42,45-22-30-49(70-2)31-23-45)74-38-52-54(66)55(58(75-52)65-40-62-53-56(65)63-39-64(57(53)67)36-37-73-59(68)41-14-8-5-9-15-41)76-61(43-18-12-7-13-19-43,46-24-32-50(71-3)33-25-46)47-26-34-51(72-4)35-27-47/h5-35,39-40,52,54-55,58,66H,36-38H2,1-4H3/t52-,54+,55-,58-/m0/s1.

What are the key properties of 2-[9-[(2S,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate?

2-[9-[(2S,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate has a molecular weight of 1021.14 g/mol, XLogP of 9.13, 20 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[(2S,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate is sourced from PubChem (CID 156579673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).