8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-3-cyclopropyl-7-(3-methylbutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid

C33H45F3N6O5 — CID 66953901

IUPAC8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-3-cyclopropyl-7-(3-methylbutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)CCn1c(N2CCC3CNCC32)nc2c1c(=O)n(CC(=O)C13CC4CC(CC(C4)C1)C3)c(=O)n2C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H44N6O3.C2HF3O2/c1-18(2)5-7-35-26-27(33-29(35)34-8-6-22-15-32-16-24(22)34)37(23-3-4-23)30(40)36(28(26)39)17-25(38)31-12-19-9-20(13-31)11-21(10-19)14-31;3-2(4,5)1(6)7/h18-24,32H,3-17H2,1-2H3;(H,6,7)
InChIKeyNDIHGUAOFUJWFL-UHFFFAOYSA-N
MW662.75 g/mol
LogP3.96
Rot. Bonds8

About 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-3-cyclopropyl-7-(3-methylbutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-3-cyclopropyl-7-(3-methylbutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 66953901) has the molecular formula C33H45F3N6O5 and a molecular weight of 662.75 g/mol. Its IUPAC name is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-3-cyclopropyl-7-(3-methylbutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-3-cyclopropyl-7-(3-methylbutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID66953901
Molecular FormulaC33H45F3N6O5
Molecular Weight662.75 g/mol
Exact Mass662.34
IUPAC Name8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-3-cyclopropyl-7-(3-methylbutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)CCn1c(N2CCC3CNCC32)nc2c1c(=O)n(CC(=O)C13CC4CC(CC(C4)C1)C3)c(=O)n2C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H44N6O3.C2HF3O2/c1-18(2)5-7-35-26-27(33-29(35)34-8-6-22-15-32-16-24(22)34)37(23-3-4-23)30(40)36(28(26)39)17-25(38)31-12-19-9-20(13-31)11-21(10-19)14-31;3-2(4,5)1(6)7/h18-24,32H,3-17H2,1-2H3;(H,6,7)
InChIKeyNDIHGUAOFUJWFL-UHFFFAOYSA-N
XLogP3.96
TPSA131.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.75
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-3-cyclopropyl-7-(3-methylbutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-3-cyclopropyl-7-(3-methylbutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-3-cyclopropyl-7-(3-methylbutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid (CID 66953901) is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-3-cyclopropyl-7-(3-methylbutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-3-cyclopropyl-7-(3-methylbutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-3-cyclopropyl-7-(3-methylbutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid is CC(C)CCn1c(N2CCC3CNCC32)nc2c1c(=O)n(CC(=O)C13CC4CC(CC(C4)C1)C3)c(=O)n2C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-3-cyclopropyl-7-(3-methylbutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is NDIHGUAOFUJWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O3.C2HF3O2/c1-18(2)5-7-35-26-27(33-29(35)34-8-6-22-15-32-16-24(22)34)37(23-3-4-23)30(40)36(28(26)39)17-25(38)31-12-19-9-20(13-31)11-21(10-19)14-31;3-2(4,5)1(6)7/h18-24,32H,3-17H2,1-2H3;(H,6,7).
What are the key properties of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-3-cyclopropyl-7-(3-methylbutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-3-cyclopropyl-7-(3-methylbutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 662.75 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrol-1-yl)-1-[2-(1-adamantyl)-2-oxoethyl]-3-cyclopropyl-7-(3-methylbutyl)purine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66953901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).