N-[9-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]purin-6-yl]benzamide

C53H57N5O13 — CID 11829101

About N-[9-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]purin-6-yl]benzamide

N-[9-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]purin-6-yl]benzamide (PubChem CID 11829101) has the molecular formula C53H57N5O13 and a molecular weight of 972.06 g/mol. Its IUPAC name is N-[9-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]purin-6-yl]benzamide
• PubChem CID: 11829101
• Molecular Formula: C53H57N5O13
• Molecular Weight: 972.06 g/mol
• Exact Mass: 971.40
• IUPAC Name: N-[9-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]purin-6-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3c(O[C@H]4O[C@H]([C@@H]5COC(C)(C)O5)[C@@H]5OC(C)(C)O[C@H]45)nc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C53H57N5O13/c1-50(2)62-28-37(67-50)39-41-43(71-52(5,6)69-41)48(65-39)66-49-56-38-44(57-46(59)30-15-11-9-12-16-30)54-29-55-45(38)58(49)47-42-40(68-51(3,4)70-42)36(64-47)27-63-53(31-17-13-10-14-18-31,32-19-23-34(60-7)24-20-32)33-21-25-35(61-8)26-22-33/h9-26,29,36-37,39-43,47-48H,27-28H2,1-8H3,(H,54,55,57,59)/t36-,37+,39-,40-,41+,42-,43+,47-,48-/m1/s1
• InChIKey: PYYKQFNSJBFLAU-IINVKTOVSA-N
• XLogP: 7.30
• TPSA: 183.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.06
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]purin-6-yl]benzamide (CID 11829101) is N-[9-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3c(O[C@H]4O[C@H]([C@@H]5COC(C)(C)O5)[C@@H]5OC(C)(C)O[C@H]45)nc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]purin-6-yl]benzamide?

The InChIKey is PYYKQFNSJBFLAU-IINVKTOVSA-N. The full InChI is InChI=1S/C53H57N5O13/c1-50(2)62-28-37(67-50)39-41-43(71-52(5,6)69-41)48(65-39)66-49-56-38-44(57-46(59)30-15-11-9-12-16-30)54-29-55-45(38)58(49)47-42-40(68-51(3,4)70-42)36(64-47)27-63-53(31-17-13-10-14-18-31,32-19-23-34(60-7)24-20-32)33-21-25-35(61-8)26-22-33/h9-26,29,36-37,39-43,47-48H,27-28H2,1-8H3,(H,54,55,57,59)/t36-,37+,39-,40-,41+,42-,43+,47-,48-/m1/s1.

What are the key properties of N-[9-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]purin-6-yl]benzamide?

N-[9-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]purin-6-yl]benzamide has a molecular weight of 972.06 g/mol, XLogP of 7.30, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]purin-6-yl]benzamide is sourced from PubChem (CID 11829101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).