8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid

C23H30F3N7O5 — CID 66954002

IUPAC8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)CCn1c(=O)c2c(nc(N3CCC4CNCC43)n2Cc2ncco2)n(C)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N7O3.C2HF3O2/c1-13(2)4-7-27-19(29)17-18(25(3)21(27)30)24-20(28(17)12-16-23-6-9-31-16)26-8-5-14-10-22-11-15(14)26;3-2(4,5)1(6)7/h6,9,13-15,22H,4-5,7-8,10-12H2,1-3H3;(H,6,7)
InChIKeyBVWWBJOFUOUFBR-UHFFFAOYSA-N
MW541.53 g/mol
LogP1.41
Rot. Bonds6

About 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid

8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 66954002) has the molecular formula C23H30F3N7O5 and a molecular weight of 541.53 g/mol. Its IUPAC name is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID66954002
Molecular FormulaC23H30F3N7O5
Molecular Weight541.53 g/mol
Exact Mass541.23
IUPAC Name8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC(C)CCn1c(=O)c2c(nc(N3CCC4CNCC43)n2Cc2ncco2)n(C)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N7O3.C2HF3O2/c1-13(2)4-7-27-19(29)17-18(25(3)21(27)30)24-20(28(17)12-16-23-6-9-31-16)26-8-5-14-10-22-11-15(14)26;3-2(4,5)1(6)7/h6,9,13-15,22H,4-5,7-8,10-12H2,1-3H3;(H,6,7)
InChIKeyBVWWBJOFUOUFBR-UHFFFAOYSA-N
XLogP1.41
TPSA140.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)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[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid (CID 66954002) is 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)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[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid is CC(C)CCn1c(=O)c2c(nc(N3CCC4CNCC43)n2Cc2ncco2)n(C)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is BVWWBJOFUOUFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3.C2HF3O2/c1-13(2)4-7-27-19(29)17-18(25(3)21(27)30)24-20(28(17)12-16-23-6-9-31-16)26-8-5-14-10-22-11-15(14)26;3-2(4,5)1(6)7/h6,9,13-15,22H,4-5,7-8,10-12H2,1-3H3;(H,6,7).
What are the key properties of 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid?
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 541.53 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-1-(3-methylbutyl)-7-(1,3-oxazol-2-ylmethyl)purine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66954002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).