(2E,4E,6E,8E)-1-(6-aminopurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-N-(2-amino-6-sulfanylidene-3H-purin-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)-1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(6-sulfanylidene-3H-purin-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-(6-sulfanylidene-3H-purin-9-yl)nona-2,4,6,8-tetraen-1-one

C140H165N35O5S4 — CID 160859921

IUPAC(2E,4E,6E,8E)-1-(6-aminopurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-N-(2-amino-6-sulfanylidene-3H-purin-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)-1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(6-sulfanylidene-3H-purin-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-(6-sulfanylidene-3H-purin-9-yl)nona-2,4,6,8-tetraen-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nn2cnc3c(=S)nc(N)[nH]c32)C(C)(C)CCC1n1ccnc1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nn2cnc3c(=S)nc[nH]c32)C(C)(C)CCC1n1ccnc1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cnc3c(=S)nc(N)[nH]c32)C(C)(C)CCC1n1ccnc1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cnc3c(=S)nc[nH]c32)C(C)(C)CCC1n1ccnc1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cnc3c(N)ncnc32)C(C)(C)CCC1n1ccnc1
InChIInChI=1S/C28H34N8OS.2C28H33N7OS.C28H33N7O.C28H32N6OS/c1-18(9-10-21-20(3)22(11-12-28(21,4)5)35-14-13-30-16-35)7-6-8-19(2)15-23(37)34-36-17-31-24-25(36)32-27(29)33-26(24)38;1-19(9-10-22-21(3)23(11-12-28(22,4)5)34-14-13-29-17-34)7-6-8-20(2)15-24(36)33-35-18-32-25-26(35)30-16-31-27(25)37;1-18(9-10-21-20(3)22(11-12-28(21,4)5)34-14-13-30-16-34)7-6-8-19(2)15-23(36)35-17-31-24-25(35)32-27(29)33-26(24)37;1-19(9-10-22-21(3)23(11-12-28(22,4)5)34-14-13-30-17-34)7-6-8-20(2)15-24(36)35-18-33-25-26(29)31-16-32-27(25)35;1-19(9-10-22-21(3)23(11-12-28(22,4)5)33-14-13-29-17-33)7-6-8-20(2)15-24(35)34-18-32-25-26(34)30-16-31-27(25)36/h6-10,13-17,22H,11-12H2,1-5H3,(H,34,37)(H3,29,32,33,38);6-10,13-18,23H,11-12H2,1-5H3,(H,33,36)(H,30,31,37);6-10,13-17,22H,11-12H2,1-5H3,(H3,29,32,33,37);6-10,13-18,23H,11-12H2,1-5H3,(H2,29,31,32);6-10,13-18,23H,11-12H2,1-5H3,(H,30,31,36)/b8-6+,10-9+,18-7+,19-15+;8-6+,10-9+,19-7+,20-15+;8-6+,10-9+,18-7+,19-15+;2*8-6+,10-9+,19-7+,20-15+
InChIKeySKIQKROSNISLTI-NVKSUBOTSA-N
MW2546.37 g/mol
LogP30.49
Rot. Bonds32

About (2E,4E,6E,8E)-1-(6-aminopurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-N-(2-amino-6-sulfanylidene-3H-purin-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)-1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(6-sulfanylidene-3H-purin-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-(6-sulfanylidene-3H-purin-9-yl)nona-2,4,6,8-tetraen-1-one

(2E,4E,6E,8E)-1-(6-aminopurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-N-(2-amino-6-sulfanylidene-3H-purin-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)-1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(6-sulfanylidene-3H-purin-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-(6-sulfanylidene-3H-purin-9-yl)nona-2,4,6,8-tetraen-1-one (PubChem CID 160859921) has the molecular formula C140H165N35O5S4 and a molecular weight of 2546.37 g/mol. Its IUPAC name is (2E,4E,6E,8E)-1-(6-aminopurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-N-(2-amino-6-sulfanylidene-3H-purin-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)-1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(6-sulfanylidene-3H-purin-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-(6-sulfanylidene-3H-purin-9-yl)nona-2,4,6,8-tetraen-1-one.

Molecular Properties

Compound Name(2E,4E,6E,8E)-1-(6-aminopurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-N-(2-amino-6-sulfanylidene-3H-purin-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)-1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(6-sulfanylidene-3H-purin-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-(6-sulfanylidene-3H-purin-9-yl)nona-2,4,6,8-tetraen-1-one
PubChem CID160859921
Molecular FormulaC140H165N35O5S4
Molecular Weight2546.37 g/mol
Exact Mass2544.26
IUPAC Name(2E,4E,6E,8E)-1-(6-aminopurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-N-(2-amino-6-sulfanylidene-3H-purin-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)-1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(6-sulfanylidene-3H-purin-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-(6-sulfanylidene-3H-purin-9-yl)nona-2,4,6,8-tetraen-1-one
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nn2cnc3c(=S)nc(N)[nH]c32)C(C)(C)CCC1n1ccnc1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nn2cnc3c(=S)nc[nH]c32)C(C)(C)CCC1n1ccnc1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cnc3c(=S)nc(N)[nH]c32)C(C)(C)CCC1n1ccnc1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cnc3c(=S)nc[nH]c32)C(C)(C)CCC1n1ccnc1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cnc3c(N)ncnc32)C(C)(C)CCC1n1ccnc1
InChIInChI=1S/C28H34N8OS.2C28H33N7OS.C28H33N7O.C28H32N6OS/c1-18(9-10-21-20(3)22(11-12-28(21,4)5)35-14-13-30-16-35)7-6-8-19(2)15-23(37)34-36-17-31-24-25(36)32-27(29)33-26(24)38;1-19(9-10-22-21(3)23(11-12-28(22,4)5)34-14-13-29-17-34)7-6-8-20(2)15-24(36)33-35-18-32-25-26(35)30-16-31-27(25)37;1-18(9-10-21-20(3)22(11-12-28(21,4)5)34-14-13-30-16-34)7-6-8-19(2)15-23(36)35-17-31-24-25(35)32-27(29)33-26(24)37;1-19(9-10-22-21(3)23(11-12-28(22,4)5)34-14-13-30-17-34)7-6-8-20(2)15-24(36)35-18-33-25-26(29)31-16-32-27(25)35;1-19(9-10-22-21(3)23(11-12-28(22,4)5)33-14-13-29-17-33)7-6-8-20(2)15-24(35)34-18-32-25-26(34)30-16-31-27(25)36/h6-10,13-17,22H,11-12H2,1-5H3,(H,34,37)(H3,29,32,33,38);6-10,13-18,23H,11-12H2,1-5H3,(H,33,36)(H,30,31,37);6-10,13-17,22H,11-12H2,1-5H3,(H3,29,32,33,37);6-10,13-18,23H,11-12H2,1-5H3,(H2,29,31,32);6-10,13-18,23H,11-12H2,1-5H3,(H,30,31,36)/b8-6+,10-9+,18-7+,19-15+;8-6+,10-9+,19-7+,20-15+;8-6+,10-9+,18-7+,19-15+;2*8-6+,10-9+,19-7+,20-15+
InChIKeySKIQKROSNISLTI-NVKSUBOTSA-N
XLogP30.49
TPSA506.17 Ų
H-Bond Donors9
H-Bond Acceptors38
Rotatable Bonds32
Heavy Atoms184
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002546.37
LogP ≤ 530.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1038

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'}

Analyze (2E,4E,6E,8E)-1-(6-aminopurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-N-(2-amino-6-sulfanylidene-3H-purin-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)-1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(6-sulfanylidene-3H-purin-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-(6-sulfanylidene-3H-purin-9-yl)nona-2,4,6,8-tetraen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-1-(6-aminopurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-N-(2-amino-6-sulfanylidene-3H-purin-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)-1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(6-sulfanylidene-3H-purin-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-(6-sulfanylidene-3H-purin-9-yl)nona-2,4,6,8-tetraen-1-one?
The IUPAC name of (2E,4E,6E,8E)-1-(6-aminopurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-N-(2-amino-6-sulfanylidene-3H-purin-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)-1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(6-sulfanylidene-3H-purin-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-(6-sulfanylidene-3H-purin-9-yl)nona-2,4,6,8-tetraen-1-one (CID 160859921) is (2E,4E,6E,8E)-1-(6-aminopurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-N-(2-amino-6-sulfanylidene-3H-purin-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)-1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(6-sulfanylidene-3H-purin-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-(6-sulfanylidene-3H-purin-9-yl)nona-2,4,6,8-tetraen-1-one.
What is the SMILES notation for (2E,4E,6E,8E)-1-(6-aminopurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-N-(2-amino-6-sulfanylidene-3H-purin-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)-1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(6-sulfanylidene-3H-purin-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-(6-sulfanylidene-3H-purin-9-yl)nona-2,4,6,8-tetraen-1-one?
The canonical SMILES for (2E,4E,6E,8E)-1-(6-aminopurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-N-(2-amino-6-sulfanylidene-3H-purin-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)-1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(6-sulfanylidene-3H-purin-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-(6-sulfanylidene-3H-purin-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)nc(N)[nH]c32)C(C)(C)CCC1n1ccnc1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nn2cnc3c(=S)nc[nH]c32)C(C)(C)CCC1n1ccnc1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cnc3c(=S)nc(N)[nH]c32)C(C)(C)CCC1n1ccnc1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cnc3c(=S)nc[nH]c32)C(C)(C)CCC1n1ccnc1.CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)n2cnc3c(N)ncnc32)C(C)(C)CCC1n1ccnc1.
What is the InChIKey of (2E,4E,6E,8E)-1-(6-aminopurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-N-(2-amino-6-sulfanylidene-3H-purin-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)-1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(6-sulfanylidene-3H-purin-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-(6-sulfanylidene-3H-purin-9-yl)nona-2,4,6,8-tetraen-1-one?
The InChIKey is SKIQKROSNISLTI-NVKSUBOTSA-N. The full InChI is InChI=1S/C28H34N8OS.2C28H33N7OS.C28H33N7O.C28H32N6OS/c1-18(9-10-21-20(3)22(11-12-28(21,4)5)35-14-13-30-16-35)7-6-8-19(2)15-23(37)34-36-17-31-24-25(36)32-27(29)33-26(24)38;1-19(9-10-22-21(3)23(11-12-28(22,4)5)34-14-13-29-17-34)7-6-8-20(2)15-24(36)33-35-18-32-25-26(35)30-16-31-27(25)37;1-18(9-10-21-20(3)22(11-12-28(21,4)5)34-14-13-30-16-34)7-6-8-19(2)15-23(36)35-17-31-24-25(35)32-27(29)33-26(24)37;1-19(9-10-22-21(3)23(11-12-28(22,4)5)34-14-13-30-17-34)7-6-8-20(2)15-24(36)35-18-33-25-26(29)31-16-32-27(25)35;1-19(9-10-22-21(3)23(11-12-28(22,4)5)33-14-13-29-17-33)7-6-8-20(2)15-24(35)34-18-32-25-26(34)30-16-31-27(25)36/h6-10,13-17,22H,11-12H2,1-5H3,(H,34,37)(H3,29,32,33,38);6-10,13-18,23H,11-12H2,1-5H3,(H,33,36)(H,30,31,37);6-10,13-17,22H,11-12H2,1-5H3,(H3,29,32,33,37);6-10,13-18,23H,11-12H2,1-5H3,(H2,29,31,32);6-10,13-18,23H,11-12H2,1-5H3,(H,30,31,36)/b8-6+,10-9+,18-7+,19-15+;8-6+,10-9+,19-7+,20-15+;8-6+,10-9+,18-7+,19-15+;2*8-6+,10-9+,19-7+,20-15+.
What are the key properties of (2E,4E,6E,8E)-1-(6-aminopurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-N-(2-amino-6-sulfanylidene-3H-purin-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)-1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(6-sulfanylidene-3H-purin-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-(6-sulfanylidene-3H-purin-9-yl)nona-2,4,6,8-tetraen-1-one?
(2E,4E,6E,8E)-1-(6-aminopurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-N-(2-amino-6-sulfanylidene-3H-purin-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)-1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(6-sulfanylidene-3H-purin-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-(6-sulfanylidene-3H-purin-9-yl)nona-2,4,6,8-tetraen-1-one has a molecular weight of 2546.37 g/mol, XLogP of 30.49, 32 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-1-(6-aminopurin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-N-(2-amino-6-sulfanylidene-3H-purin-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)-1-(2-amino-6-sulfanylidene-3H-purin-9-yl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraen-1-one;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-(6-sulfanylidene-3H-purin-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-(6-sulfanylidene-3H-purin-9-yl)nona-2,4,6,8-tetraen-1-one is sourced from PubChem (CID 160859921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).