[(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate

C48H44N6O9 — CID 11445830

About [(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate

[(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate (PubChem CID 11445830) has the molecular formula C48H44N6O9 and a molecular weight of 848.91 g/mol. Its IUPAC name is [(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate
• PubChem CID: 11445830
• Molecular Formula: C48H44N6O9
• Molecular Weight: 848.91 g/mol
• Exact Mass: 848.32
• IUPAC Name: [(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate
• SMILES: COc1ccc(C(O[C@@H]2CO[C@@H](n3cnc4c(OC(=O)N(c5ccccc5)c5ccccc5)nc(NC(C)=O)nc43)[C@H](OC(C)=O)C2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C48H44N6O9/c1-31(55)50-46-51-43-42(44(52-46)62-47(57)54(36-16-10-6-11-17-36)37-18-12-7-13-19-37)49-30-53(43)45-41(61-32(2)56)28-40(29-60-45)63-48(33-14-8-5-9-15-33,34-20-24-38(58-3)25-21-34)35-22-26-39(59-4)27-23-35/h5-27,30,40-41,45H,28-29H2,1-4H3,(H,50,51,52,55)/t40-,41+,45+/m0/s1
• InChIKey: UVRKYIYBBUQOBO-NBPAGFATSA-N
• XLogP: 8.37
• TPSA: 165.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.91
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate?

The IUPAC name of [(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate (CID 11445830) is [(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate is COc1ccc(C(O[C@@H]2CO[C@@H](n3cnc4c(OC(=O)N(c5ccccc5)c5ccccc5)nc(NC(C)=O)nc43)[C@H](OC(C)=O)C2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate?

The InChIKey is UVRKYIYBBUQOBO-NBPAGFATSA-N. The full InChI is InChI=1S/C48H44N6O9/c1-31(55)50-46-51-43-42(44(52-46)62-47(57)54(36-16-10-6-11-17-36)37-18-12-7-13-19-37)49-30-53(43)45-41(61-32(2)56)28-40(29-60-45)63-48(33-14-8-5-9-15-33,34-20-24-38(58-3)25-21-34)35-22-26-39(59-4)27-23-35/h5-27,30,40-41,45H,28-29H2,1-4H3,(H,50,51,52,55)/t40-,41+,45+/m0/s1.

What are the key properties of [(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate?

[(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate has a molecular weight of 848.91 g/mol, XLogP of 8.37, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate is sourced from PubChem (CID 11445830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).