N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide

C35H32N6O6 — CID 57043501

About N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide

N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide (PubChem CID 57043501) has the molecular formula C35H32N6O6 and a molecular weight of 632.68 g/mol. Its IUPAC name is N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide.

Molecular Properties

• Compound Name: N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
• PubChem CID: 57043501
• Molecular Formula: C35H32N6O6
• Molecular Weight: 632.68 g/mol
• Exact Mass: 632.24
• IUPAC Name: N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](C=CNOCc1ccccc1)O[C@H]2n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)ncnc21
• InChI: InChI=1S/C35H32N6O6/c1-35(2)46-28-26(18-19-39-44-20-23-12-6-3-7-13-23)45-34(29(28)47-35)40-22-38-27-30(40)36-21-37-31(27)41(32(42)24-14-8-4-9-15-24)33(43)25-16-10-5-11-17-25/h3-19,21-22,26,28-29,34,39H,20H2,1-2H3/t26-,28-,29-,34-/m1/s1
• InChIKey: PJQVFMDOOBKFQE-ZLXUNRMYSA-N
• XLogP: 4.97
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.68
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide?

The IUPAC name of N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide (CID 57043501) is N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide.

What is the SMILES notation for N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide?

The canonical SMILES for N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C=CNOCc1ccccc1)O[C@H]2n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)ncnc21.

What is the InChIKey of N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide?

The InChIKey is PJQVFMDOOBKFQE-ZLXUNRMYSA-N. The full InChI is InChI=1S/C35H32N6O6/c1-35(2)46-28-26(18-19-39-44-20-23-12-6-3-7-13-23)45-34(29(28)47-35)40-22-38-27-30(40)36-21-37-31(27)41(32(42)24-14-8-4-9-15-24)33(43)25-16-10-5-11-17-25/h3-19,21-22,26,28-29,34,39H,20H2,1-2H3/t26-,28-,29-,34-/m1/s1.

What are the key properties of N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide?

N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide has a molecular weight of 632.68 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[2-(phenylmethoxyamino)ethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide is sourced from PubChem (CID 57043501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).