(3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane

C26H36N6O — CID 145389881

IUPAC(3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane
SMILESC=C/C(O)=C\C(=C/C)c1nc2c(N)nc(NCCCC)nc2n1Cc1cccc(C)c1.CC
InChIInChI=1S/C24H30N6O.C2H6/c1-5-8-12-26-24-28-21(25)20-23(29-24)30(15-17-11-9-10-16(4)13-17)22(27-20)18(6-2)14-19(31)7-3;1-2/h6-7,9-11,13-14,31H,3,5,8,12,15H2,1-2,4H3,(H3,25,26,28,29);1-2H3/b18-6+,19-14+;
InChIKeyNVDIKSQVCSVVSA-FEDHXGOISA-N
MW448.62 g/mol
LogP6.03
Rot. Bonds9

About (3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane

(3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane (PubChem CID 145389881) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is (3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane.

Molecular Properties

Compound Name(3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane
PubChem CID145389881
Molecular FormulaC26H36N6O
Molecular Weight448.62 g/mol
Exact Mass448.30
IUPAC Name(3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane
SMILESC=C/C(O)=C\C(=C/C)c1nc2c(N)nc(NCCCC)nc2n1Cc1cccc(C)c1.CC
InChIInChI=1S/C24H30N6O.C2H6/c1-5-8-12-26-24-28-21(25)20-23(29-24)30(15-17-11-9-10-16(4)13-17)22(27-20)18(6-2)14-19(31)7-3;1-2/h6-7,9-11,13-14,31H,3,5,8,12,15H2,1-2,4H3,(H3,25,26,28,29);1-2H3/b18-6+,19-14+;
InChIKeyNVDIKSQVCSVVSA-FEDHXGOISA-N
XLogP6.03
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.62
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane?
The IUPAC name of (3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane (CID 145389881) is (3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane.
What is the SMILES notation for (3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane?
The canonical SMILES for (3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane is C=C/C(O)=C\C(=C/C)c1nc2c(N)nc(NCCCC)nc2n1Cc1cccc(C)c1.CC.
What is the InChIKey of (3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane?
The InChIKey is NVDIKSQVCSVVSA-FEDHXGOISA-N. The full InChI is InChI=1S/C24H30N6O.C2H6/c1-5-8-12-26-24-28-21(25)20-23(29-24)30(15-17-11-9-10-16(4)13-17)22(27-20)18(6-2)14-19(31)7-3;1-2/h6-7,9-11,13-14,31H,3,5,8,12,15H2,1-2,4H3,(H3,25,26,28,29);1-2H3/b18-6+,19-14+;.
What are the key properties of (3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane?
(3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane has a molecular weight of 448.62 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-[6-amino-2-(butylamino)-9-[(3-methylphenyl)methyl]purin-8-yl]hepta-1,3,5-trien-3-ol;ethane is sourced from PubChem (CID 145389881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).