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

C27H23F2N5O5 — CID 57189655

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

N-[9-[(3aR,4R,6S,6aS)-6-(difluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide (PubChem CID 57189655) has the molecular formula C27H23F2N5O5 and a molecular weight of 535.51 g/mol. Its IUPAC name is N-[9-[(3aR,4R,6S,6aS)-6-(difluoromethyl)-2,2-dimethyl-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,6S,6aS)-6-(difluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide
• PubChem CID: 57189655
• Molecular Formula: C27H23F2N5O5
• Molecular Weight: 535.51 g/mol
• Exact Mass: 535.17
• IUPAC Name: N-[9-[(3aR,4R,6S,6aS)-6-(difluoromethyl)-2,2-dimethyl-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(F)F)O[C@H]2n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)ncnc21
• InChI: InChI=1S/C27H23F2N5O5/c1-27(2)38-18-19(21(28)29)37-26(20(18)39-27)33-14-32-17-22(33)30-13-31-23(17)34(24(35)15-9-5-3-6-10-15)25(36)16-11-7-4-8-12-16/h3-14,18-21,26H,1-2H3/t18-,19+,20-,26-/m1/s1
• InChIKey: XCVHHGBVXUURSK-YKFMDHBFSA-N
• XLogP: 4.00
• TPSA: 108.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.51
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3aR,4R,6S,6aS)-6-(difluoromethyl)-2,2-dimethyl-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,6S,6aS)-6-(difluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide (CID 57189655) is N-[9-[(3aR,4R,6S,6aS)-6-(difluoromethyl)-2,2-dimethyl-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,6S,6aS)-6-(difluoromethyl)-2,2-dimethyl-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,6S,6aS)-6-(difluoromethyl)-2,2-dimethyl-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(F)F)O[C@H]2n1cnc2c(N(C(=O)c3ccccc3)C(=O)c3ccccc3)ncnc21.

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

The InChIKey is XCVHHGBVXUURSK-YKFMDHBFSA-N. The full InChI is InChI=1S/C27H23F2N5O5/c1-27(2)38-18-19(21(28)29)37-26(20(18)39-27)33-14-32-17-22(33)30-13-31-23(17)34(24(35)15-9-5-3-6-10-15)25(36)16-11-7-4-8-12-16/h3-14,18-21,26H,1-2H3/t18-,19+,20-,26-/m1/s1.

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

N-[9-[(3aR,4R,6S,6aS)-6-(difluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide has a molecular weight of 535.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(3aR,4R,6S,6aS)-6-(difluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-benzoylbenzamide is sourced from PubChem (CID 57189655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).