N'-[9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-2-yl]-N,N-dimethylmethanimidamide

C35H36N6O6 — CID 11377182

About N'-[9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-2-yl]-N,N-dimethylmethanimidamide

N'-[9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 11377182) has the molecular formula C35H36N6O6 and a molecular weight of 636.71 g/mol. Its IUPAC name is N'-[9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-2-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 11377182
• Molecular Formula: C35H36N6O6
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.27
• IUPAC Name: N'-[9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-2-yl]-N,N-dimethylmethanimidamide
• SMILES: COc1ccc(C(OC[C@@]23CO[C@@H]([C@H](n4cnc5cnc(/N=C/N(C)C)nc54)O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H36N6O6/c1-40(2)21-38-33-36-18-28-31(39-33)41(22-37-28)32-29-30(42)34(47-32,19-45-29)20-46-35(23-8-6-5-7-9-23,24-10-14-26(43-3)15-11-24)25-12-16-27(44-4)17-13-25/h5-18,21-22,29-30,32,42H,19-20H2,1-4H3/b38-21+/t29-,30+,32-,34-/m1/s1
• InChIKey: PRZIOGLISGVNIW-WESFKMLBSA-N
• XLogP: 4.10
• TPSA: 125.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-2-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-2-yl]-N,N-dimethylmethanimidamide (CID 11377182) is N'-[9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-2-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-2-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-2-yl]-N,N-dimethylmethanimidamide is COc1ccc(C(OC[C@@]23CO[C@@H]([C@H](n4cnc5cnc(/N=C/N(C)C)nc54)O2)[C@@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N'-[9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-2-yl]-N,N-dimethylmethanimidamide?

The InChIKey is PRZIOGLISGVNIW-WESFKMLBSA-N. The full InChI is InChI=1S/C35H36N6O6/c1-40(2)21-38-33-36-18-28-31(39-33)41(22-37-28)32-29-30(42)34(47-32,19-45-29)20-46-35(23-8-6-5-7-9-23,24-10-14-26(43-3)15-11-24)25-12-16-27(44-4)17-13-25/h5-18,21-22,29-30,32,42H,19-20H2,1-4H3/b38-21+/t29-,30+,32-,34-/m1/s1.

What are the key properties of N'-[9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-2-yl]-N,N-dimethylmethanimidamide?

N'-[9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 636.71 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 11377182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).