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

C82H103F12N25O14S4 — CID 159052368

IUPAC(2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCNCC2)nc2nc(SC(C)C(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC[C@H](N)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)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
InChIInChI=1S/C20H22N6OS.C19H28N6OS.C18H26N6OS.C17H23N7O3S.4C2HF3O2/c1-3-4-12-26-16-17(22-19(26)25-13-10-21-11-14-25)23-20(24(2)18(16)27)28-15-8-6-5-7-9-15;1-6-7-10-25-15-16(21-18(25)24-11-8-20-9-12-24)22-19(23(5)17(15)26)27-14(4)13(2)3;1-5-6-9-24-14-15(20-17(24)23-10-7-19-8-11-23)21-18(22(4)16(14)25)26-12-13(2)3;1-3-4-7-24-12-13(20-16(24)23-8-5-19-6-9-23)21-17(22(2)14(12)25)28-10-11(18)15(26)27;4*3-2(4,5)1(6)7/h5-9,21H,10-14H2,1-2H3;13-14,20H,8-12H2,1-5H3;13,19H,7-12H2,1-4H3;11,19H,5-10,18H2,1-2H3,(H,26,27);4*(H,6,7)/t;;;11-;;;;/m...0..../s1
InChIKeyRMRZVLJITLIKDE-XGTUYCBXSA-N
MW2019.13 g/mol
LogP6.32
Rot. Bonds20

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

(2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159052368) has the molecular formula C82H103F12N25O14S4 and a molecular weight of 2019.13 g/mol. Its IUPAC name is (2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperazin-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-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID159052368
Molecular FormulaC82H103F12N25O14S4
Molecular Weight2019.13 g/mol
Exact Mass2017.68
IUPAC Name(2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCC#CCn1c(N2CCNCC2)nc2nc(SC(C)C(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC[C@H](N)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)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
InChIInChI=1S/C20H22N6OS.C19H28N6OS.C18H26N6OS.C17H23N7O3S.4C2HF3O2/c1-3-4-12-26-16-17(22-19(26)25-13-10-21-11-14-25)23-20(24(2)18(16)27)28-15-8-6-5-7-9-15;1-6-7-10-25-15-16(21-18(25)24-11-8-20-9-12-24)22-19(23(5)17(15)26)27-14(4)13(2)3;1-5-6-9-24-14-15(20-17(24)23-10-7-19-8-11-23)21-18(22(4)16(14)25)26-12-13(2)3;1-3-4-7-24-12-13(20-16(24)23-8-5-19-6-9-23)21-17(22(2)14(12)25)28-10-11(18)15(26)27;4*3-2(4,5)1(6)7/h5-9,21H,10-14H2,1-2H3;13-14,20H,8-12H2,1-5H3;13,19H,7-12H2,1-4H3;11,19H,5-10,18H2,1-2H3,(H,26,27);4*(H,6,7)/t;;;11-;;;;/m...0..../s1
InChIKeyRMRZVLJITLIKDE-XGTUYCBXSA-N
XLogP6.32
TPSA484.44 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds20
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002019.13
LogP ≤ 56.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperazin-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-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) (CID 159052368) is (2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperazin-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-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperazin-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-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is CC#CCn1c(N2CCNCC2)nc2nc(SC(C)C(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SCC(C)C)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)nc2nc(SC[C@H](N)C(=O)O)n(C)c(=O)c21.CC#CCn1c(N2CCNCC2)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-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is RMRZVLJITLIKDE-XGTUYCBXSA-N. The full InChI is InChI=1S/C20H22N6OS.C19H28N6OS.C18H26N6OS.C17H23N7O3S.4C2HF3O2/c1-3-4-12-26-16-17(22-19(26)25-13-10-21-11-14-25)23-20(24(2)18(16)27)28-15-8-6-5-7-9-15;1-6-7-10-25-15-16(21-18(25)24-11-8-20-9-12-24)22-19(23(5)17(15)26)27-14(4)13(2)3;1-5-6-9-24-14-15(20-17(24)23-10-7-19-8-11-23)21-18(22(4)16(14)25)26-12-13(2)3;1-3-4-7-24-12-13(20-16(24)23-8-5-19-6-9-23)21-17(22(2)14(12)25)28-10-11(18)15(26)27;4*3-2(4,5)1(6)7/h5-9,21H,10-14H2,1-2H3;13-14,20H,8-12H2,1-5H3;13,19H,7-12H2,1-4H3;11,19H,5-10,18H2,1-2H3,(H,26,27);4*(H,6,7)/t;;;11-;;;;/m...0..../s1.
What are the key properties of (2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)?
(2R)-2-amino-3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2019.13 g/mol, XLogP of 6.32, 20 rotatable bonds, 10 hydrogen bond donors, and 38 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-piperazin-1-ylpurin-2-yl)sulfanylpropanoic acid;7-but-2-ynyl-1-methyl-2-(3-methylbutan-2-ylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(2-methylpropylsulfanyl)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenylsulfanyl-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159052368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).