8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione

C14H14N6O4 — CID 135614250

IUPAC8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(N/N=C/c2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H14N6O4/c1-19-10-11(20(2)14(24)17-12(10)23)16-13(19)18-15-6-7-3-4-8(21)5-9(7)22/h3-6,21-22H,1-2H3,(H,16,18)(H,17,23,24)/b15-6+
InChIKeyVTYRHUQEJBUCGH-GIDUJCDVSA-N
MW330.30 g/mol
LogP-0.18
Rot. Bonds3

About 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione

8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 135614250) has the molecular formula C14H14N6O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
PubChem CID135614250
Molecular FormulaC14H14N6O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Name8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(N/N=C/c2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H14N6O4/c1-19-10-11(20(2)14(24)17-12(10)23)16-13(19)18-15-6-7-3-4-8(21)5-9(7)22/h3-6,21-22H,1-2H3,(H,16,18)(H,17,23,24)/b15-6+
InChIKeyVTYRHUQEJBUCGH-GIDUJCDVSA-N
XLogP-0.18
TPSA137.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 4003251
8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 135822110
8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 135630531
8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione
CID 171138038
8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 135606032
1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 135949622
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 5054210
7-[(4-chlorophenyl)methyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3829433
7-[(4-fluorophenyl)methyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136671398
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 4978924
4-[[(1-methylbenzimidazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 3634846
8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 136847413

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione (CID 135614250) is 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione is Cn1c(N/N=C/c2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is VTYRHUQEJBUCGH-GIDUJCDVSA-N. The full InChI is InChI=1S/C14H14N6O4/c1-19-10-11(20(2)14(24)17-12(10)23)16-13(19)18-15-6-7-3-4-8(21)5-9(7)22/h3-6,21-22H,1-2H3,(H,16,18)(H,17,23,24)/b15-6+.
What are the key properties of 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione?
8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 330.30 g/mol, XLogP of -0.18, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 135614250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).