8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione;7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione;(2R)-6-[7-benzyl-3-methyl-8-(methylaminomethyl)-2,6-dioxopurin-1-yl]-2-methylhexanenitrile;1-[(5S)-5-(dimethylamino)hexyl]-8-[(dimethylamino)methyl]-3-methyl-7H-purine-2,6-dione;1-[(5S)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione;1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione

C109H174N36O12 — CID 160649643

About 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione;7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione;(2R)-6-[7-benzyl-3-methyl-8-(methylaminomethyl)-2,6-dioxopurin-1-yl]-2-methylhexanenitrile;1-[(5S)-5-(dimethylamino)hexyl]-8-[(dimethylamino)methyl]-3-methyl-7H-purine-2,6-dione;1-[(5S)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione;1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione

8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione;7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione;(2R)-6-[7-benzyl-3-methyl-8-(methylaminomethyl)-2,6-dioxopurin-1-yl]-2-methylhexanenitrile;1-[(5S)-5-(dimethylamino)hexyl]-8-[(dimethylamino)methyl]-3-methyl-7H-purine-2,6-dione;1-[(5S)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione;1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione (PubChem CID 160649643) has the molecular formula C109H174N36O12 and a molecular weight of 2180.83 g/mol. Its IUPAC name is 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione;7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione;(2R)-6-[7-benzyl-3-methyl-8-(methylaminomethyl)-2,6-dioxopurin-1-yl]-2-methylhexanenitrile;1-[(5S)-5-(dimethylamino)hexyl]-8-[(dimethylamino)methyl]-3-methyl-7H-purine-2,6-dione;1-[(5S)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione;1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione.

Molecular Properties

• Compound Name: 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione;7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione;(2R)-6-[7-benzyl-3-methyl-8-(methylaminomethyl)-2,6-dioxopurin-1-yl]-2-methylhexanenitrile;1-[(5S)-5-(dimethylamino)hexyl]-8-[(dimethylamino)methyl]-3-methyl-7H-purine-2,6-dione;1-[(5S)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione;1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione
• PubChem CID: 160649643
• Molecular Formula: C109H174N36O12
• Molecular Weight: 2180.83 g/mol
• Exact Mass: 2179.41
• IUPAC Name: 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione;7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione;(2R)-6-[7-benzyl-3-methyl-8-(methylaminomethyl)-2,6-dioxopurin-1-yl]-2-methylhexanenitrile;1-[(5S)-5-(dimethylamino)hexyl]-8-[(dimethylamino)methyl]-3-methyl-7H-purine-2,6-dione;1-[(5S)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione;1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione
• SMILES: CNCc1nc2c([nH]1)c(=O)n(CCCC[C@@H](C)N(C)C)c(=O)n2C.CNCc1nc2c([nH]1)c(=O)n(CCCC[C@H](C)N(C)C)c(=O)n2C.CNCc1nc2c(c(=O)n(CCCCC(C)C#N)c(=O)n2C)n1Cc1ccccc1.CNCc1nc2c(c(=O)n(CCCC[C@@H](C)N(C)C)c(=O)n2C)n1Cc1ccccc1.C[C@@H](CCCCn1c(=O)c2[nH]c(CN(C)C)nc2n(C)c1=O)N(C)C.C[C@H](CCCCn1c(=O)c2[nH]c(CN)nc2n(C)c1=O)N(C)C
• InChI: InChI=1S/C23H34N6O2.C22H28N6O2.C17H30N6O2.2C16H28N6O2.C15H26N6O2/c1-17(26(3)4)11-9-10-14-28-22(30)20-21(27(5)23(28)31)25-19(15-24-2)29(20)16-18-12-7-6-8-13-18;1-16(13-23)9-7-8-12-27-21(29)19-20(26(3)22(27)30)25-18(14-24-2)28(19)15-17-10-5-4-6-11-17;1-12(21(4)5)9-7-8-10-23-16(24)14-15(22(6)17(23)25)19-13(18-14)11-20(2)3;2*1-11(20(3)4)8-6-7-9-22-15(23)13-14(21(5)16(22)24)19-12(18-13)10-17-2;1-10(19(2)3)7-5-6-8-21-14(22)12-13(20(4)15(21)23)18-11(9-16)17-12/h6-8,12-13,17,24H,9-11,14-16H2,1-5H3;4-6,10-11,16,24H,7-9,12,14-15H2,1-3H3;12H,7-11H2,1-6H3,(H,18,19);2*11,17H,6-10H2,1-5H3,(H,18,19);10H,5-9,16H2,1-4H3,(H,17,18)/t17-;;12-;2*11-;10-/m1.0101/s1
• InChIKey: RKGDQMFHFXORMB-LDRLPPIISA-N
• XLogP: 4.91
• TPSA: 531.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 44
• Rotatable Bonds: 50
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.83
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione;7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione;(2R)-6-[7-benzyl-3-methyl-8-(methylaminomethyl)-2,6-dioxopurin-1-yl]-2-methylhexanenitrile;1-[(5S)-5-(dimethylamino)hexyl]-8-[(dimethylamino)methyl]-3-methyl-7H-purine-2,6-dione;1-[(5S)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione;1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione?

The IUPAC name of 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione;7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione;(2R)-6-[7-benzyl-3-methyl-8-(methylaminomethyl)-2,6-dioxopurin-1-yl]-2-methylhexanenitrile;1-[(5S)-5-(dimethylamino)hexyl]-8-[(dimethylamino)methyl]-3-methyl-7H-purine-2,6-dione;1-[(5S)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione;1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione (CID 160649643) is 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione;7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione;(2R)-6-[7-benzyl-3-methyl-8-(methylaminomethyl)-2,6-dioxopurin-1-yl]-2-methylhexanenitrile;1-[(5S)-5-(dimethylamino)hexyl]-8-[(dimethylamino)methyl]-3-methyl-7H-purine-2,6-dione;1-[(5S)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione;1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione.

What is the SMILES notation for 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione;7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione;(2R)-6-[7-benzyl-3-methyl-8-(methylaminomethyl)-2,6-dioxopurin-1-yl]-2-methylhexanenitrile;1-[(5S)-5-(dimethylamino)hexyl]-8-[(dimethylamino)methyl]-3-methyl-7H-purine-2,6-dione;1-[(5S)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione;1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione?

The canonical SMILES for 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione;7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione;(2R)-6-[7-benzyl-3-methyl-8-(methylaminomethyl)-2,6-dioxopurin-1-yl]-2-methylhexanenitrile;1-[(5S)-5-(dimethylamino)hexyl]-8-[(dimethylamino)methyl]-3-methyl-7H-purine-2,6-dione;1-[(5S)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione;1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione is CNCc1nc2c([nH]1)c(=O)n(CCCC[C@@H](C)N(C)C)c(=O)n2C.CNCc1nc2c([nH]1)c(=O)n(CCCC[C@H](C)N(C)C)c(=O)n2C.CNCc1nc2c(c(=O)n(CCCCC(C)C#N)c(=O)n2C)n1Cc1ccccc1.CNCc1nc2c(c(=O)n(CCCC[C@@H](C)N(C)C)c(=O)n2C)n1Cc1ccccc1.C[C@@H](CCCCn1c(=O)c2[nH]c(CN(C)C)nc2n(C)c1=O)N(C)C.C[C@H](CCCCn1c(=O)c2[nH]c(CN)nc2n(C)c1=O)N(C)C.

What is the InChIKey of 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione;7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione;(2R)-6-[7-benzyl-3-methyl-8-(methylaminomethyl)-2,6-dioxopurin-1-yl]-2-methylhexanenitrile;1-[(5S)-5-(dimethylamino)hexyl]-8-[(dimethylamino)methyl]-3-methyl-7H-purine-2,6-dione;1-[(5S)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione;1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione?

The InChIKey is RKGDQMFHFXORMB-LDRLPPIISA-N. The full InChI is InChI=1S/C23H34N6O2.C22H28N6O2.C17H30N6O2.2C16H28N6O2.C15H26N6O2/c1-17(26(3)4)11-9-10-14-28-22(30)20-21(27(5)23(28)31)25-19(15-24-2)29(20)16-18-12-7-6-8-13-18;1-16(13-23)9-7-8-12-27-21(29)19-20(26(3)22(27)30)25-18(14-24-2)28(19)15-17-10-5-4-6-11-17;1-12(21(4)5)9-7-8-10-23-16(24)14-15(22(6)17(23)25)19-13(18-14)11-20(2)3;2*1-11(20(3)4)8-6-7-9-22-15(23)13-14(21(5)16(22)24)19-12(18-13)10-17-2;1-10(19(2)3)7-5-6-8-21-14(22)12-13(20(4)15(21)23)18-11(9-16)17-12/h6-8,12-13,17,24H,9-11,14-16H2,1-5H3;4-6,10-11,16,24H,7-9,12,14-15H2,1-3H3;12H,7-11H2,1-6H3,(H,18,19);2*11,17H,6-10H2,1-5H3,(H,18,19);10H,5-9,16H2,1-4H3,(H,17,18)/t17-;;12-;2*11-;10-/m1.0101/s1.

What are the key properties of 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione;7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione;(2R)-6-[7-benzyl-3-methyl-8-(methylaminomethyl)-2,6-dioxopurin-1-yl]-2-methylhexanenitrile;1-[(5S)-5-(dimethylamino)hexyl]-8-[(dimethylamino)methyl]-3-methyl-7H-purine-2,6-dione;1-[(5S)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione;1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione?

8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione;7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione;(2R)-6-[7-benzyl-3-methyl-8-(methylaminomethyl)-2,6-dioxopurin-1-yl]-2-methylhexanenitrile;1-[(5S)-5-(dimethylamino)hexyl]-8-[(dimethylamino)methyl]-3-methyl-7H-purine-2,6-dione;1-[(5S)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione;1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione has a molecular weight of 2180.83 g/mol, XLogP of 4.91, 50 rotatable bonds, 9 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione;7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione;(2R)-6-[7-benzyl-3-methyl-8-(methylaminomethyl)-2,6-dioxopurin-1-yl]-2-methylhexanenitrile;1-[(5S)-5-(dimethylamino)hexyl]-8-[(dimethylamino)methyl]-3-methyl-7H-purine-2,6-dione;1-[(5S)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione;1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)-7H-purine-2,6-dione is sourced from PubChem (CID 160649643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).