2-amino-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydro-1H-pyridin-5-yl)nona-2,4,6,8-tetraenoyl]-1-methylpurin-6-one;1H-imidazole

C28H36N8O2 — CID 143964064

About 2-amino-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydro-1H-pyridin-5-yl)nona-2,4,6,8-tetraenoyl]-1-methylpurin-6-one;1H-imidazole

2-amino-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydro-1H-pyridin-5-yl)nona-2,4,6,8-tetraenoyl]-1-methylpurin-6-one;1H-imidazole (PubChem CID 143964064) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 2-amino-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydro-1H-pyridin-5-yl)nona-2,4,6,8-tetraenoyl]-1-methylpurin-6-one;1H-imidazole.

Molecular Properties

• Compound Name: 2-amino-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydro-1H-pyridin-5-yl)nona-2,4,6,8-tetraenoyl]-1-methylpurin-6-one;1H-imidazole
• PubChem CID: 143964064
• Molecular Formula: C28H36N8O2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.30
• IUPAC Name: 2-amino-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydro-1H-pyridin-5-yl)nona-2,4,6,8-tetraenoyl]-1-methylpurin-6-one;1H-imidazole
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cnc3c(=O)n(C)c(N)nc32)C(C)(C)CCN1.c1c[nH]cn1
• InChI: InChI=1S/C25H32N6O2.C3H4N2/c1-16(10-11-19-18(3)27-13-12-25(19,4)5)8-7-9-17(2)14-20(32)31-15-28-21-22(31)29-24(26)30(6)23(21)33;1-2-5-3-4-1/h7-11,14-15,27H,12-13H2,1-6H3,(H2,26,29);1-3H,(H,4,5)/b9-7+,11-10+,16-8+,17-14+
• InChIKey: YNIVCCSCFCFWIL-DUJOATIMSA-N
• XLogP: 4.06
• TPSA: 136.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydro-1H-pyridin-5-yl)nona-2,4,6,8-tetraenoyl]-1-methylpurin-6-one;1H-imidazole?

The IUPAC name of 2-amino-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydro-1H-pyridin-5-yl)nona-2,4,6,8-tetraenoyl]-1-methylpurin-6-one;1H-imidazole (CID 143964064) is 2-amino-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydro-1H-pyridin-5-yl)nona-2,4,6,8-tetraenoyl]-1-methylpurin-6-one;1H-imidazole.

What is the SMILES notation for 2-amino-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydro-1H-pyridin-5-yl)nona-2,4,6,8-tetraenoyl]-1-methylpurin-6-one;1H-imidazole?

The canonical SMILES for 2-amino-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydro-1H-pyridin-5-yl)nona-2,4,6,8-tetraenoyl]-1-methylpurin-6-one;1H-imidazole is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cnc3c(=O)n(C)c(N)nc32)C(C)(C)CCN1.c1c[nH]cn1.

What is the InChIKey of 2-amino-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydro-1H-pyridin-5-yl)nona-2,4,6,8-tetraenoyl]-1-methylpurin-6-one;1H-imidazole?

The InChIKey is YNIVCCSCFCFWIL-DUJOATIMSA-N. The full InChI is InChI=1S/C25H32N6O2.C3H4N2/c1-16(10-11-19-18(3)27-13-12-25(19,4)5)8-7-9-17(2)14-20(32)31-15-28-21-22(31)29-24(26)30(6)23(21)33;1-2-5-3-4-1/h7-11,14-15,27H,12-13H2,1-6H3,(H2,26,29);1-3H,(H,4,5)/b9-7+,11-10+,16-8+,17-14+;.

What are the key properties of 2-amino-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydro-1H-pyridin-5-yl)nona-2,4,6,8-tetraenoyl]-1-methylpurin-6-one;1H-imidazole?

2-amino-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydro-1H-pyridin-5-yl)nona-2,4,6,8-tetraenoyl]-1-methylpurin-6-one;1H-imidazole has a molecular weight of 516.65 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydro-1H-pyridin-5-yl)nona-2,4,6,8-tetraenoyl]-1-methylpurin-6-one;1H-imidazole is sourced from PubChem (CID 143964064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).