(2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperidin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

C86H107F12N21O14S4 — CID 159170075

About (2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperidin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)

(2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperidin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159170075) has the molecular formula C86H107F12N21O14S4 and a molecular weight of 2015.18 g/mol. Its IUPAC name is (2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperidin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperidin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159170075
• Molecular Formula: C86H107F12N21O14S4
• Molecular Weight: 2015.18 g/mol
• Exact Mass: 2013.70
• IUPAC Name: (2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperidin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CC#CCn1c(N2CCCCC2)nc2nc(SC(C)C(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC[C@H](N)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ccccc3)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23N5OS.C20H29N5OS.C19H27N5OS.C18H24N6O3S.4C2HF3O2/c1-3-4-15-26-17-18(22-20(26)25-13-9-6-10-14-25)23-21(24(2)19(17)27)28-16-11-7-5-8-12-16;1-6-7-13-25-16-17(21-19(25)24-11-9-8-10-12-24)22-20(23(5)18(16)26)27-15(4)14(2)3;1-5-6-12-24-15-16(20-18(24)23-10-8-7-9-11-23)21-19(22(4)17(15)25)26-13-14(2)3;1-3-4-10-24-13-14(20-17(24)23-8-6-5-7-9-23)21-18(22(2)15(13)25)28-11-12(19)16(26)27;4*3-2(4,5)1(6)7/h5,7-8,11-12H,6,9-10,13-15H2,1-2H3;14-15H,8-13H2,1-5H3;14H,7-13H2,1-4H3;12H,5-11,19H2,1-2H3,(H,26,27);4*(H,6,7)/t;;;12-;;;;/m...0..../s1
• InChIKey: HSGWBHQXBXGNNL-FSQKWYJOSA-N
• XLogP: 12.65
• TPSA: 436.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 20
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2015.18
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperidin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperidin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 159170075) is (2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperidin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperidin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperidin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCCCC2)nc2nc(SC(C)C(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SCC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(SC[C@H](N)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCCCC2)nc2nc(Sc3ccccc3)n(C)c(=O)c21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperidin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is HSGWBHQXBXGNNL-FSQKWYJOSA-N. The full InChI is InChI=1S/C21H23N5OS.C20H29N5OS.C19H27N5OS.C18H24N6O3S.4C2HF3O2/c1-3-4-15-26-17-18(22-20(26)25-13-9-6-10-14-25)23-21(24(2)19(17)27)28-16-11-7-5-8-12-16;1-6-7-13-25-16-17(21-19(25)24-11-9-8-10-12-24)22-20(23(5)18(16)26)27-15(4)14(2)3;1-5-6-12-24-15-16(20-18(24)23-10-8-7-9-11-23)21-19(22(4)17(15)25)26-13-14(2)3;1-3-4-10-24-13-14(20-17(24)23-8-6-5-7-9-23)21-18(22(2)15(13)25)28-11-12(19)16(26)27;4*3-2(4,5)1(6)7/h5,7-8,11-12H,6,9-10,13-15H2,1-2H3;14-15H,8-13H2,1-5H3;14H,7-13H2,1-4H3;12H,5-11,19H2,1-2H3,(H,26,27);4*(H,6,7)/t;;;12-;;;;/m...0..../s1.

What are the key properties of (2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperidin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?

(2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperidin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2015.18 g/mol, XLogP of 12.65, 20 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperidin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperidin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperidin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159170075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).