2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(furan-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-3-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;bis(methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate);methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate

C114H118N36O31 — CID 159744225

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(furan-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-3-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;bis(methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate);methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(furan-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-3-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;bis(methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate);methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate (PubChem CID 159744225) has the molecular formula C114H118N36O31 and a molecular weight of 2488.42 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(furan-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-3-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;bis(methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate);methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate.

Molecular Properties

• Compound Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(furan-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-3-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;bis(methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate);methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
• PubChem CID: 159744225
• Molecular Formula: C114H118N36O31
• Molecular Weight: 2488.42 g/mol
• Exact Mass: 2486.88
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(furan-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-3-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;bis(methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate);methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.COC(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.COC(=O)c1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.COC(=O)c1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.COc1ccc(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)NCc2ccco2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2cccnc2)n(C)c1=O
• InChI: InChI=1S/C18H19N5O5.3C17H17N5O5.C17H19N5O4.C14H14N6O3.C14H15N5O4/c1-4-28-17(26)11-5-7-12(8-6-11)20-13(24)9-23-10-19-15-14(23)16(25)22(3)18(27)21(15)2;1-20-14-13(15(24)21(2)17(20)26)22(9-18-14)8-12(23)19-11-6-4-10(5-7-11)16(25)27-3;2*1-20-14-13(15(24)21(2)17(20)26)22(9-18-14)8-12(23)19-11-7-5-4-6-10(11)16(25)27-3;1-20-15-14(16(24)21(2)17(20)25)22(10-19-15)9-13(23)18-8-11-4-6-12(26-3)7-5-11;1-18-12-11(13(22)19(2)14(18)23)20(8-16-12)7-10(21)17-9-4-3-5-15-6-9;1-17-12-11(13(21)18(2)14(17)22)19(8-16-12)7-10(20)15-6-9-4-3-5-23-9/h5-8,10H,4,9H2,1-3H3,(H,20,24);3*4-7,9H,8H2,1-3H3,(H,19,23);4-7,10H,8-9H2,1-3H3,(H,18,23);3-6,8H,7H2,1-2H3,(H,17,21);3-5,8H,6-7H2,1-2H3,(H,15,20)
• InChIKey: NCVLVXPNFJUQQF-UHFFFAOYSA-N
• XLogP: -1.60
• TPSA: 776.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 60
• Rotatable Bonds: 29
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2488.42
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	60

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(furan-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-3-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;bis(methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate);methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?

The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(furan-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-3-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;bis(methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate);methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate (CID 159744225) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(furan-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-3-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;bis(methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate);methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate.

What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(furan-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-3-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;bis(methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate);methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?

The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(furan-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-3-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;bis(methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate);methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.COC(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.COC(=O)c1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.COC(=O)c1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.COc1ccc(CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cn1c(=O)c2c(ncn2CC(=O)NCc2ccco2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2cccnc2)n(C)c1=O.

What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(furan-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-3-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;bis(methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate);methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?

The InChIKey is NCVLVXPNFJUQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5.3C17H17N5O5.C17H19N5O4.C14H14N6O3.C14H15N5O4/c1-4-28-17(26)11-5-7-12(8-6-11)20-13(24)9-23-10-19-15-14(23)16(25)22(3)18(27)21(15)2;1-20-14-13(15(24)21(2)17(20)26)22(9-18-14)8-12(23)19-11-6-4-10(5-7-11)16(25)27-3;2*1-20-14-13(15(24)21(2)17(20)26)22(9-18-14)8-12(23)19-11-7-5-4-6-10(11)16(25)27-3;1-20-15-14(16(24)21(2)17(20)25)22(10-19-15)9-13(23)18-8-11-4-6-12(26-3)7-5-11;1-18-12-11(13(22)19(2)14(18)23)20(8-16-12)7-10(21)17-9-4-3-5-15-6-9;1-17-12-11(13(21)18(2)14(17)22)19(8-16-12)7-10(20)15-6-9-4-3-5-23-9/h5-8,10H,4,9H2,1-3H3,(H,20,24);3*4-7,9H,8H2,1-3H3,(H,19,23);4-7,10H,8-9H2,1-3H3,(H,18,23);3-6,8H,7H2,1-2H3,(H,17,21);3-5,8H,6-7H2,1-2H3,(H,15,20).

What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(furan-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-3-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;bis(methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate);methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(furan-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-3-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;bis(methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate);methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate has a molecular weight of 2488.42 g/mol, XLogP of -1.60, 29 rotatable bonds, 7 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(furan-2-ylmethyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-pyridin-3-ylacetamide;ethyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate;bis(methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate);methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate is sourced from PubChem (CID 159744225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).