(2E,4E,6E,8E)-N-(2-amino-1-methyl-6-sulfanylidenepurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-1-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraen-1-one

C87H105N21O3S3 — CID 160778267

About (2E,4E,6E,8E)-N-(2-amino-1-methyl-6-sulfanylidenepurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-1-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraen-1-one

(2E,4E,6E,8E)-N-(2-amino-1-methyl-6-sulfanylidenepurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-1-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraen-1-one (PubChem CID 160778267) has the molecular formula C87H105N21O3S3 and a molecular weight of 1589.14 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-(2-amino-1-methyl-6-sulfanylidenepurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-1-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraen-1-one.

Molecular Properties

• Compound Name: (2E,4E,6E,8E)-N-(2-amino-1-methyl-6-sulfanylidenepurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-1-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraen-1-one
• PubChem CID: 160778267
• Molecular Formula: C87H105N21O3S3
• Molecular Weight: 1589.14 g/mol
• Exact Mass: 1587.79
• IUPAC Name: (2E,4E,6E,8E)-N-(2-amino-1-methyl-6-sulfanylidenepurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-1-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraen-1-one
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nn2cnc3c(=S)n(C)c(N)nc32)C(C)(C)CCC1n1ccnc1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nn2cnc3c(=S)n(C)cnc32)C(C)(C)CCC1n1ccnc1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cnc3c(=S)n(C)cnc32)C(C)(C)CCC1n1ccnc1
• InChI: InChI=1S/C29H36N8OS.C29H35N7OS.C29H34N6OS/c1-19(10-11-22-21(3)23(12-13-29(22,4)5)36-15-14-31-17-36)8-7-9-20(2)16-24(38)34-37-18-32-25-26(37)33-28(30)35(6)27(25)39;1-20(10-11-23-22(3)24(12-13-29(23,4)5)35-15-14-30-17-35)8-7-9-21(2)16-25(37)33-36-19-31-26-27(36)32-18-34(6)28(26)38;1-20(10-11-23-22(3)24(12-13-29(23,4)5)34-15-14-30-17-34)8-7-9-21(2)16-25(36)35-19-31-26-27(35)32-18-33(6)28(26)37/h7-11,14-18,23H,12-13H2,1-6H3,(H2,30,33)(H,34,38);7-11,14-19,24H,12-13H2,1-6H3,(H,33,37);7-11,14-19,24H,12-13H2,1-6H3/b9-7+,11-10+,19-8+,20-16+;2*9-7+,11-10+,20-8+,21-16+
• InChIKey: SAFWAFNPVYYLCL-KTDIGKMESA-N
• XLogP: 18.60
• TPSA: 261.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1589.14
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-N-(2-amino-1-methyl-6-sulfanylidenepurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-1-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraen-1-one?

The IUPAC name of (2E,4E,6E,8E)-N-(2-amino-1-methyl-6-sulfanylidenepurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-1-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraen-1-one (CID 160778267) is (2E,4E,6E,8E)-N-(2-amino-1-methyl-6-sulfanylidenepurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-1-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraen-1-one.

What is the SMILES notation for (2E,4E,6E,8E)-N-(2-amino-1-methyl-6-sulfanylidenepurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-1-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraen-1-one?

The canonical SMILES for (2E,4E,6E,8E)-N-(2-amino-1-methyl-6-sulfanylidenepurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-1-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraen-1-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nn2cnc3c(=S)n(C)c(N)nc32)C(C)(C)CCC1n1ccnc1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nn2cnc3c(=S)n(C)cnc32)C(C)(C)CCC1n1ccnc1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cnc3c(=S)n(C)cnc32)C(C)(C)CCC1n1ccnc1.

What is the InChIKey of (2E,4E,6E,8E)-N-(2-amino-1-methyl-6-sulfanylidenepurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-1-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraen-1-one?

The InChIKey is SAFWAFNPVYYLCL-KTDIGKMESA-N. The full InChI is InChI=1S/C29H36N8OS.C29H35N7OS.C29H34N6OS/c1-19(10-11-22-21(3)23(12-13-29(22,4)5)36-15-14-31-17-36)8-7-9-20(2)16-24(38)34-37-18-32-25-26(37)33-28(30)35(6)27(25)39;1-20(10-11-23-22(3)24(12-13-29(23,4)5)35-15-14-30-17-35)8-7-9-21(2)16-25(37)33-36-19-31-26-27(36)32-18-34(6)28(26)38;1-20(10-11-23-22(3)24(12-13-29(23,4)5)34-15-14-30-17-34)8-7-9-21(2)16-25(36)35-19-31-26-27(35)32-18-33(6)28(26)37/h7-11,14-18,23H,12-13H2,1-6H3,(H2,30,33)(H,34,38);7-11,14-19,24H,12-13H2,1-6H3,(H,33,37);7-11,14-19,24H,12-13H2,1-6H3/b9-7+,11-10+,19-8+,20-16+;2*9-7+,11-10+,20-8+,21-16+.

What are the key properties of (2E,4E,6E,8E)-N-(2-amino-1-methyl-6-sulfanylidenepurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-1-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraen-1-one?

(2E,4E,6E,8E)-N-(2-amino-1-methyl-6-sulfanylidenepurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-1-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraen-1-one has a molecular weight of 1589.14 g/mol, XLogP of 18.60, 20 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E)-N-(2-amino-1-methyl-6-sulfanylidenepurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraenamide;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-1-(1-methyl-6-sulfanylidenepurin-9-yl)nona-2,4,6,8-tetraen-1-one is sourced from PubChem (CID 160778267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).