8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione

C23H32N6O3 — CID 5096880

IUPAC8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NN=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2C)n(C)c1=O
InChIInChI=1S/C23H32N6O3/c1-22(2,3)14-10-13(11-15(17(14)30)23(4,5)6)12-24-26-20-25-18-16(27(20)7)19(31)29(9)21(32)28(18)8/h10-12,30H,1-9H3,(H,25,26)
InChIKeyAUWBQRVCHJJJLY-UHFFFAOYSA-N
MW440.55 g/mol
LogP2.72
Rot. Bonds3

About 8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione

8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 5096880) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is 8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID5096880
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NN=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2C)n(C)c1=O
InChIInChI=1S/C23H32N6O3/c1-22(2,3)14-10-13(11-15(17(14)30)23(4,5)6)12-24-26-20-25-18-16(27(20)7)19(31)29(9)21(32)28(18)8/h10-12,30H,1-9H3,(H,25,26)
InChIKeyAUWBQRVCHJJJLY-UHFFFAOYSA-N
XLogP2.72
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione with MolForge

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Related Compounds

8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 3709782
8-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 137172465
8-[(2E)-2-[(1-tert-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 135549620
8-[(2Z)-2-[(2-bromophenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 5356669
8-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 3783555
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 135650576
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3807859
8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 136767146
8-[(2E)-2-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 135485051
7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 45498265
8-[(2E)-2-[[1-(2-fluorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 135650823

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione (CID 5096880) is 8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NN=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2C)n(C)c1=O.
What is the InChIKey of 8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is AUWBQRVCHJJJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-22(2,3)14-10-13(11-15(17(14)30)23(4,5)6)12-24-26-20-25-18-16(27(20)7)19(31)29(9)21(32)28(18)8/h10-12,30H,1-9H3,(H,25,26).
What are the key properties of 8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 440.55 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 5096880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).