[3-amino-1-(7-but-2-ynyl-1-methyl-6-oxo-2-sulfanylidene-3H-purin-8-yl)piperidin-4-yl] 2,2,2-trifluoroacetate

C17H19F3N6O3S — CID 142878059

IUPAC[3-amino-1-(7-but-2-ynyl-1-methyl-6-oxo-2-sulfanylidene-3H-purin-8-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC#CCn1c(N2CCC(OC(=O)C(F)(F)F)C(N)C2)nc2[nH]c(=S)n(C)c(=O)c21
InChIInChI=1S/C17H19F3N6O3S/c1-3-4-6-26-11-12(23-16(30)24(2)13(11)27)22-15(26)25-7-5-10(9(21)8-25)29-14(28)17(18,19)20/h9-10H,5-8,21H2,1-2H3,(H,23,30)
InChIKeyRLEOQSAVRNSADO-UHFFFAOYSA-N
MW444.44 g/mol
LogP0.83
Rot. Bonds3

About [3-amino-1-(7-but-2-ynyl-1-methyl-6-oxo-2-sulfanylidene-3H-purin-8-yl)piperidin-4-yl] 2,2,2-trifluoroacetate

[3-amino-1-(7-but-2-ynyl-1-methyl-6-oxo-2-sulfanylidene-3H-purin-8-yl)piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 142878059) has the molecular formula C17H19F3N6O3S and a molecular weight of 444.44 g/mol. Its IUPAC name is [3-amino-1-(7-but-2-ynyl-1-methyl-6-oxo-2-sulfanylidene-3H-purin-8-yl)piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-amino-1-(7-but-2-ynyl-1-methyl-6-oxo-2-sulfanylidene-3H-purin-8-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID142878059
Molecular FormulaC17H19F3N6O3S
Molecular Weight444.44 g/mol
Exact Mass444.12
IUPAC Name[3-amino-1-(7-but-2-ynyl-1-methyl-6-oxo-2-sulfanylidene-3H-purin-8-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC#CCn1c(N2CCC(OC(=O)C(F)(F)F)C(N)C2)nc2[nH]c(=S)n(C)c(=O)c21
InChIInChI=1S/C17H19F3N6O3S/c1-3-4-6-26-11-12(23-16(30)24(2)13(11)27)22-15(26)25-7-5-10(9(21)8-25)29-14(28)17(18,19)20/h9-10H,5-8,21H2,1-2H3,(H,23,30)
InChIKeyRLEOQSAVRNSADO-UHFFFAOYSA-N
XLogP0.83
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-1-(7-but-2-ynyl-1-methyl-6-oxo-2-sulfanylidene-3H-purin-8-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-amino-1-(7-but-2-ynyl-1-methyl-6-oxo-2-sulfanylidene-3H-purin-8-yl)piperidin-4-yl] 2,2,2-trifluoroacetate (CID 142878059) is [3-amino-1-(7-but-2-ynyl-1-methyl-6-oxo-2-sulfanylidene-3H-purin-8-yl)piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-amino-1-(7-but-2-ynyl-1-methyl-6-oxo-2-sulfanylidene-3H-purin-8-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-amino-1-(7-but-2-ynyl-1-methyl-6-oxo-2-sulfanylidene-3H-purin-8-yl)piperidin-4-yl] 2,2,2-trifluoroacetate is CC#CCn1c(N2CCC(OC(=O)C(F)(F)F)C(N)C2)nc2[nH]c(=S)n(C)c(=O)c21.
What is the InChIKey of [3-amino-1-(7-but-2-ynyl-1-methyl-6-oxo-2-sulfanylidene-3H-purin-8-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is RLEOQSAVRNSADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6O3S/c1-3-4-6-26-11-12(23-16(30)24(2)13(11)27)22-15(26)25-7-5-10(9(21)8-25)29-14(28)17(18,19)20/h9-10H,5-8,21H2,1-2H3,(H,23,30).
What are the key properties of [3-amino-1-(7-but-2-ynyl-1-methyl-6-oxo-2-sulfanylidene-3H-purin-8-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
[3-amino-1-(7-but-2-ynyl-1-methyl-6-oxo-2-sulfanylidene-3H-purin-8-yl)piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 444.44 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-(7-but-2-ynyl-1-methyl-6-oxo-2-sulfanylidene-3H-purin-8-yl)piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142878059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).