(4R,5S)-4-[(7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one

C26H38N5O+ — CID 163195585

IUPAC(4R,5S)-4-[(7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one
SMILESCC(=CCC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21)CC[C@@]1(C)C(C)=CC(=O)C[C@@H]1C
InChIInChI=1S/C26H38N5O/c1-18(10-12-26(5)20(3)14-22(32)15-21(26)4)8-7-9-19(2)11-13-31-17-30(6)25-23(31)24(27)28-16-29-25/h8,11,14,16-17,21H,7,9-10,12-13,15H2,1-6H3,(H2,27,28,29)/q+1/b18-8?,19-11+/t21-,26-/m0/s1
InChIKeyVNHUAACDBKEOPD-GJPGMSPXSA-N
MW436.62 g/mol
LogP4.85
Rot. Bonds8

About (4R,5S)-4-[(7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one

(4R,5S)-4-[(7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one (PubChem CID 163195585) has the molecular formula C26H38N5O+ and a molecular weight of 436.62 g/mol. Its IUPAC name is (4R,5S)-4-[(7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-4-[(7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one
PubChem CID163195585
Molecular FormulaC26H38N5O+
Molecular Weight436.62 g/mol
Exact Mass436.31
IUPAC Name(4R,5S)-4-[(7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one
SMILESCC(=CCC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21)CC[C@@]1(C)C(C)=CC(=O)C[C@@H]1C
InChIInChI=1S/C26H38N5O/c1-18(10-12-26(5)20(3)14-22(32)15-21(26)4)8-7-9-19(2)11-13-31-17-30(6)25-23(31)24(27)28-16-29-25/h8,11,14,16-17,21H,7,9-10,12-13,15H2,1-6H3,(H2,27,28,29)/q+1/b18-8?,19-11+/t21-,26-/m0/s1
InChIKeyVNHUAACDBKEOPD-GJPGMSPXSA-N
XLogP4.85
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of (4R,5S)-4-[(7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one (CID 163195585) is (4R,5S)-4-[(7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S)-4-[(7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5S)-4-[(7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one is CC(=CCC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21)CC[C@@]1(C)C(C)=CC(=O)C[C@@H]1C.
What is the InChIKey of (4R,5S)-4-[(7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one?
The InChIKey is VNHUAACDBKEOPD-GJPGMSPXSA-N. The full InChI is InChI=1S/C26H38N5O/c1-18(10-12-26(5)20(3)14-22(32)15-21(26)4)8-7-9-19(2)11-13-31-17-30(6)25-23(31)24(27)28-16-29-25/h8,11,14,16-17,21H,7,9-10,12-13,15H2,1-6H3,(H2,27,28,29)/q+1/b18-8?,19-11+/t21-,26-/m0/s1.
What are the key properties of (4R,5S)-4-[(7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one?
(4R,5S)-4-[(7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one has a molecular weight of 436.62 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(7E)-9-(6-amino-9-methylpurin-9-ium-7-yl)-3,7-dimethylnona-3,7-dienyl]-3,4,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 163195585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).