6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate

C96H121N23O23 — CID 161487816

About 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate

6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate (PubChem CID 161487816) has the molecular formula C96H121N23O23 and a molecular weight of 1965.16 g/mol. Its IUPAC name is 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate
• PubChem CID: 161487816
• Molecular Formula: C96H121N23O23
• Molecular Weight: 1965.16 g/mol
• Exact Mass: 1963.90
• IUPAC Name: 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate
• SMILES: CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)N(C)C.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1ccc(O)cc1.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1ccccc1C(=O)O.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1ccccc1N.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1cccnc1
• InChI: InChI=1S/C21H24N4O6.C20H25N5O4.C20H24N4O5.C19H23N5O4.C16H25N5O4/c1-13(31-20(29)15-10-5-4-9-14(15)19(27)28)8-6-7-11-25-18(26)16-17(22-12-23(16)2)24(3)21(25)30;1-13(29-19(27)14-9-4-5-10-15(14)21)8-6-7-11-25-18(26)16-17(22-12-23(16)2)24(3)20(25)28;1-13(29-19(27)14-7-9-15(25)10-8-14)6-4-5-11-24-18(26)16-17(21-12-22(16)2)23(3)20(24)28;1-13(28-18(26)14-8-6-9-20-11-14)7-4-5-10-24-17(25)15-16(21-12-22(15)2)23(3)19(24)27;1-11(25-16(24)18(2)3)8-6-7-9-21-14(22)12-13(17-10-19(12)4)20(5)15(21)23/h4-5,9-10,12-13H,6-8,11H2,1-3H3,(H,27,28);4-5,9-10,12-13H,6-8,11,21H2,1-3H3;7-10,12-13,25H,4-6,11H2,1-3H3;6,8-9,11-13H,4-5,7,10H2,1-3H3;10-11H,6-9H2,1-5H3
• InChIKey: WFEXTPGQXUQKSI-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 540.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 44
• Rotatable Bonds: 35
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1965.16
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate?

The IUPAC name of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate (CID 161487816) is 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate.

What is the SMILES notation for 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate?

The canonical SMILES for 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate is CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)N(C)C.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1ccc(O)cc1.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1ccccc1C(=O)O.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1ccccc1N.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1cccnc1.

What is the InChIKey of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate?

The InChIKey is WFEXTPGQXUQKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6.C20H25N5O4.C20H24N4O5.C19H23N5O4.C16H25N5O4/c1-13(31-20(29)15-10-5-4-9-14(15)19(27)28)8-6-7-11-25-18(26)16-17(22-12-23(16)2)24(3)21(25)30;1-13(29-19(27)14-9-4-5-10-15(14)21)8-6-7-11-25-18(26)16-17(22-12-23(16)2)24(3)20(25)28;1-13(29-19(27)14-7-9-15(25)10-8-14)6-4-5-11-24-18(26)16-17(21-12-22(16)2)23(3)20(24)28;1-13(28-18(26)14-8-6-9-20-11-14)7-4-5-10-24-17(25)15-16(21-12-22(15)2)23(3)19(24)27;1-11(25-16(24)18(2)3)8-6-7-9-21-14(22)12-13(17-10-19(12)4)20(5)15(21)23/h4-5,9-10,12-13H,6-8,11H2,1-3H3,(H,27,28);4-5,9-10,12-13H,6-8,11,21H2,1-3H3;7-10,12-13,25H,4-6,11H2,1-3H3;6,8-9,11-13H,4-5,7,10H2,1-3H3;10-11H,6-9H2,1-5H3.

What are the key properties of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate?

6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate has a molecular weight of 1965.16 g/mol, XLogP of 6.47, 35 rotatable bonds, 3 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminobenzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl N,N-dimethylcarbamate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-hydroxybenzoate;2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxycarbonyl]benzoic acid;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl pyridine-3-carboxylate is sourced from PubChem (CID 161487816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).