5-[6-(6-aminopurin-9-yl)-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide

C27H37N7O4 — CID 77392716

About 5-[6-(6-aminopurin-9-yl)-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide

5-[6-(6-aminopurin-9-yl)-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide (PubChem CID 77392716) has the molecular formula C27H37N7O4 and a molecular weight of 523.64 g/mol. Its IUPAC name is 5-[6-(6-aminopurin-9-yl)-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide.

Molecular Properties

• Compound Name: 5-[6-(6-aminopurin-9-yl)-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide
• PubChem CID: 77392716
• Molecular Formula: C27H37N7O4
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.29
• IUPAC Name: 5-[6-(6-aminopurin-9-yl)-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide
• SMILES: CC1OC2C(CN1CCCCC(=O)Nc1ccc(C(C)(C)C)cc1)OC(n1cnc3c(N)ncnc31)C2O
• InChI: InChI=1S/C27H37N7O4/c1-16-33(12-6-5-7-20(35)32-18-10-8-17(9-11-18)27(2,3)4)13-19-23(37-16)22(36)26(38-19)34-15-31-21-24(28)29-14-30-25(21)34/h8-11,14-16,19,22-23,26,36H,5-7,12-13H2,1-4H3,(H,32,35)(H2,28,29,30)
• InChIKey: CDUGUZLXFJVEDE-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 140.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-(6-aminopurin-9-yl)-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide?

The IUPAC name of 5-[6-(6-aminopurin-9-yl)-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide (CID 77392716) is 5-[6-(6-aminopurin-9-yl)-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide.

What is the SMILES notation for 5-[6-(6-aminopurin-9-yl)-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide?

The canonical SMILES for 5-[6-(6-aminopurin-9-yl)-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide is CC1OC2C(CN1CCCCC(=O)Nc1ccc(C(C)(C)C)cc1)OC(n1cnc3c(N)ncnc31)C2O.

What is the InChIKey of 5-[6-(6-aminopurin-9-yl)-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide?

The InChIKey is CDUGUZLXFJVEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O4/c1-16-33(12-6-5-7-20(35)32-18-10-8-17(9-11-18)27(2,3)4)13-19-23(37-16)22(36)26(38-19)34-15-31-21-24(28)29-14-30-25(21)34/h8-11,14-16,19,22-23,26,36H,5-7,12-13H2,1-4H3,(H,32,35)(H2,28,29,30).

What are the key properties of 5-[6-(6-aminopurin-9-yl)-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide?

5-[6-(6-aminopurin-9-yl)-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide has a molecular weight of 523.64 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(6-aminopurin-9-yl)-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide is sourced from PubChem (CID 77392716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).