[(1S)-2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethyl] 2,2,2-trifluoroacetate

C27H31F3N6O4 — CID 66953396

About [(1S)-2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethyl] 2,2,2-trifluoroacetate

[(1S)-2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethyl] 2,2,2-trifluoroacetate (PubChem CID 66953396) has the molecular formula C27H31F3N6O4 and a molecular weight of 560.58 g/mol. Its IUPAC name is [(1S)-2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1S)-2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethyl] 2,2,2-trifluoroacetate
• PubChem CID: 66953396
• Molecular Formula: C27H31F3N6O4
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.24
• IUPAC Name: [(1S)-2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethyl] 2,2,2-trifluoroacetate
• SMILES: CC(C)=CCn1c(N2CCC3CNCC32)nc2c1c(=O)n(C[C@@H](OC(=O)C(F)(F)F)c1ccccc1)c(=O)n2C
• InChI: InChI=1S/C27H31F3N6O4/c1-16(2)9-11-35-21-22(32-25(35)34-12-10-18-13-31-14-19(18)34)33(3)26(39)36(23(21)37)15-20(17-7-5-4-6-8-17)40-24(38)27(28,29)30/h4-9,18-20,31H,10-15H2,1-3H3/t18?,19?,20-/m1/s1
• InChIKey: NTMMKTGPAMYDLR-SOAGJPPSSA-N
• XLogP: 2.51
• TPSA: 103.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1S)-2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethyl] 2,2,2-trifluoroacetate (CID 66953396) is [(1S)-2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1S)-2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1S)-2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethyl] 2,2,2-trifluoroacetate is CC(C)=CCn1c(N2CCC3CNCC32)nc2c1c(=O)n(C[C@@H](OC(=O)C(F)(F)F)c1ccccc1)c(=O)n2C.

What is the InChIKey of [(1S)-2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethyl] 2,2,2-trifluoroacetate?

The InChIKey is NTMMKTGPAMYDLR-SOAGJPPSSA-N. The full InChI is InChI=1S/C27H31F3N6O4/c1-16(2)9-11-35-21-22(32-25(35)34-12-10-18-13-31-14-19(18)34)33(3)26(39)36(23(21)37)15-20(17-7-5-4-6-8-17)40-24(38)27(28,29)30/h4-9,18-20,31H,10-15H2,1-3H3/t18?,19?,20-/m1/s1.

What are the key properties of [(1S)-2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethyl] 2,2,2-trifluoroacetate?

[(1S)-2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethyl] 2,2,2-trifluoroacetate has a molecular weight of 560.58 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66953396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).