7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

C20H23F3N6O6 — CID 22029574

IUPAC7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C1CCOC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O4.C2HF3O2/c1-3-4-8-23-13-14(20-17(23)22-9-6-19-7-10-22)24(12-5-11-28-16(12)26)18(27)21(2)15(13)25;3-2(4,5)1(6)7/h12,19H,5-11H2,1-2H3;(H,6,7)
InChIKeyFULXOCOVPBUKDN-UHFFFAOYSA-N
MW500.43 g/mol
LogP-0.55
Rot. Bonds3

About 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid

7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (PubChem CID 22029574) has the molecular formula C20H23F3N6O6 and a molecular weight of 500.43 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
PubChem CID22029574
Molecular FormulaC20H23F3N6O6
Molecular Weight500.43 g/mol
Exact Mass500.16
IUPAC Name7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C1CCOC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22N6O4.C2HF3O2/c1-3-4-8-23-13-14(20-17(23)22-9-6-19-7-10-22)24(12-5-11-28-16(12)26)18(27)21(2)15(13)25;3-2(4,5)1(6)7/h12,19H,5-11H2,1-2H3;(H,6,7)
InChIKeyFULXOCOVPBUKDN-UHFFFAOYSA-N
XLogP-0.55
TPSA140.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid (CID 22029574) is 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C1CCOC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
The InChIKey is FULXOCOVPBUKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4.C2HF3O2/c1-3-4-8-23-13-14(20-17(23)22-9-6-19-7-10-22)24(12-5-11-28-16(12)26)18(27)21(2)15(13)25;3-2(4,5)1(6)7/h12,19H,5-11H2,1-2H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid has a molecular weight of 500.43 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-3-(2-oxooxolan-3-yl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22029574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).