2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;2-butyl-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;6-(3-hydroxypropyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate

C109H133N31O19 — CID 159605081

IUPAC2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;2-butyl-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;6-(3-hydroxypropyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate
SMILESC/C=C/Cn1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O.C/C=C/Cn1c(=O)c2c(nc3n2CCN3Cc2ccco2)n(C)c1=O.CCC(C)n1c(C)c(C)n2c3c(=O)n(CC(=O)OC)c(=O)n(C)c3nc12.CCCCn1c(=O)c2c(nc3n(CCN4CCOCC4)c(C)c(C)n23)n(C)c1=O.CCn1c(=O)c2c(nc3n2CCN3Cc2ccco2)n(C)c1=O.Cc1c(C)n2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc2n1CCCO
InChIInChI=1S/C22H25N5O3.C20H30N6O3.C18H19N5O3.C17H23N5O4.C17H19N5O3.C15H17N5O3/c1-15-16(2)27-18-19(23-21(27)25(15)13-8-14-28)24(3)22(30)26(20(18)29)12-7-11-17-9-5-4-6-10-17;1-5-6-7-25-18(27)16-17(22(4)20(25)28)21-19-24(14(2)15(3)26(16)19)9-8-23-10-12-29-13-11-23;1-4-5-8-21-16(24)14-15(20(3)18(21)25)19-17-22(12(2)10-23(14)17)11-13-7-6-9-26-13;1-7-9(2)21-10(3)11(4)22-13-14(18-16(21)22)19(5)17(25)20(15(13)24)8-12(23)26-6;1-3-4-7-22-15(23)13-14(19(2)17(22)24)18-16-20(8-9-21(13)16)11-12-6-5-10-25-12;1-3-19-13(21)11-12(17(2)15(19)22)16-14-18(6-7-20(11)14)9-10-5-4-8-23-10/h4-7,9-11,28H,8,12-14H2,1-3H3;5-13H2,1-4H3;4-7,9-10H,8,11H2,1-3H3;9H,7-8H2,1-6H3;3-6,10H,7-9,11H2,1-2H3;4-5,8H,3,6-7,9H2,1-2H3/b11-7+;;5-4+;;4-3+;
InChIKeyMLZBZLDORQTQMM-XQWXNYQQSA-N
MW2181.46 g/mol
LogP6.96
Rot. Bonds27

About 2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;2-butyl-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;6-(3-hydroxypropyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate

2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;2-butyl-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;6-(3-hydroxypropyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate (PubChem CID 159605081) has the molecular formula C109H133N31O19 and a molecular weight of 2181.46 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;2-butyl-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;6-(3-hydroxypropyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;2-butyl-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;6-(3-hydroxypropyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate
PubChem CID159605081
Molecular FormulaC109H133N31O19
Molecular Weight2181.46 g/mol
Exact Mass2180.04
IUPAC Name2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;2-butyl-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;6-(3-hydroxypropyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate
SMILESC/C=C/Cn1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O.C/C=C/Cn1c(=O)c2c(nc3n2CCN3Cc2ccco2)n(C)c1=O.CCC(C)n1c(C)c(C)n2c3c(=O)n(CC(=O)OC)c(=O)n(C)c3nc12.CCCCn1c(=O)c2c(nc3n(CCN4CCOCC4)c(C)c(C)n23)n(C)c1=O.CCn1c(=O)c2c(nc3n2CCN3Cc2ccco2)n(C)c1=O.Cc1c(C)n2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc2n1CCCO
InChIInChI=1S/C22H25N5O3.C20H30N6O3.C18H19N5O3.C17H23N5O4.C17H19N5O3.C15H17N5O3/c1-15-16(2)27-18-19(23-21(27)25(15)13-8-14-28)24(3)22(30)26(20(18)29)12-7-11-17-9-5-4-6-10-17;1-5-6-7-25-18(27)16-17(22(4)20(25)28)21-19-24(14(2)15(3)26(16)19)9-8-23-10-12-29-13-11-23;1-4-5-8-21-16(24)14-15(20(3)18(21)25)19-17-22(12(2)10-23(14)17)11-13-7-6-9-26-13;1-7-9(2)21-10(3)11(4)22-13-14(18-16(21)22)19(5)17(25)20(15(13)24)8-12(23)26-6;1-3-4-7-22-15(23)13-14(19(2)17(22)24)18-16-20(8-9-21(13)16)11-12-6-5-10-25-12;1-3-19-13(21)11-12(17(2)15(19)22)16-14-18(6-7-20(11)14)9-10-5-4-8-23-10/h4-7,9-11,28H,8,12-14H2,1-3H3;5-13H2,1-4H3;4-7,9-10H,8,11H2,1-3H3;9H,7-8H2,1-6H3;3-6,10H,7-9,11H2,1-2H3;4-5,8H,3,6-7,9H2,1-2H3/b11-7+;;5-4+;;4-3+;
InChIKeyMLZBZLDORQTQMM-XQWXNYQQSA-N
XLogP6.96
TPSA493.46 Ų
H-Bond Donors1
H-Bond Acceptors50
Rotatable Bonds27
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002181.46
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze 2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;2-butyl-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;6-(3-hydroxypropyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;2-butyl-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;6-(3-hydroxypropyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate?
The IUPAC name of 2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;2-butyl-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;6-(3-hydroxypropyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate (CID 159605081) is 2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;2-butyl-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;6-(3-hydroxypropyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate.
What is the SMILES notation for 2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;2-butyl-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;6-(3-hydroxypropyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate?
The canonical SMILES for 2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;2-butyl-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;6-(3-hydroxypropyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate is C/C=C/Cn1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O.C/C=C/Cn1c(=O)c2c(nc3n2CCN3Cc2ccco2)n(C)c1=O.CCC(C)n1c(C)c(C)n2c3c(=O)n(CC(=O)OC)c(=O)n(C)c3nc12.CCCCn1c(=O)c2c(nc3n(CCN4CCOCC4)c(C)c(C)n23)n(C)c1=O.CCn1c(=O)c2c(nc3n2CCN3Cc2ccco2)n(C)c1=O.Cc1c(C)n2c3c(=O)n(C/C=C/c4ccccc4)c(=O)n(C)c3nc2n1CCCO.
What is the InChIKey of 2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;2-butyl-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;6-(3-hydroxypropyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate?
The InChIKey is MLZBZLDORQTQMM-XQWXNYQQSA-N. The full InChI is InChI=1S/C22H25N5O3.C20H30N6O3.C18H19N5O3.C17H23N5O4.C17H19N5O3.C15H17N5O3/c1-15-16(2)27-18-19(23-21(27)25(15)13-8-14-28)24(3)22(30)26(20(18)29)12-7-11-17-9-5-4-6-10-17;1-5-6-7-25-18(27)16-17(22(4)20(25)28)21-19-24(14(2)15(3)26(16)19)9-8-23-10-12-29-13-11-23;1-4-5-8-21-16(24)14-15(20(3)18(21)25)19-17-22(12(2)10-23(14)17)11-13-7-6-9-26-13;1-7-9(2)21-10(3)11(4)22-13-14(18-16(21)22)19(5)17(25)20(15(13)24)8-12(23)26-6;1-3-4-7-22-15(23)13-14(19(2)17(22)24)18-16-20(8-9-21(13)16)11-12-6-5-10-25-12;1-3-19-13(21)11-12(17(2)15(19)22)16-14-18(6-7-20(11)14)9-10-5-4-8-23-10/h4-7,9-11,28H,8,12-14H2,1-3H3;5-13H2,1-4H3;4-7,9-10H,8,11H2,1-3H3;9H,7-8H2,1-6H3;3-6,10H,7-9,11H2,1-2H3;4-5,8H,3,6-7,9H2,1-2H3/b11-7+;;5-4+;;4-3+;.
What are the key properties of 2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;2-butyl-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;6-(3-hydroxypropyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate?
2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;2-butyl-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;6-(3-hydroxypropyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate has a molecular weight of 2181.46 g/mol, XLogP of 6.96, 27 rotatable bonds, 1 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;2-[(E)-but-2-enyl]-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;2-butyl-4,7,8-trimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione;2-ethyl-6-(furan-2-ylmethyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione;6-(3-hydroxypropyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione;methyl 2-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetate is sourced from PubChem (CID 159605081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).