8-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione

C16H17IN6O4 — CID 137172465

IUPAC8-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1cc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(I)c1O
InChIInChI=1S/C16H17IN6O4/c1-21-11-13(22(2)16(26)23(3)14(11)25)19-15(21)20-18-7-8-5-9(17)12(24)10(6-8)27-4/h5-7,24H,1-4H3,(H,19,20)/b18-7-
InChIKeyYPUNCERJTRLUHC-WSVATBPTSA-N
MW484.25 g/mol
LogP0.74
Rot. Bonds4

About 8-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione

8-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 137172465) has the molecular formula C16H17IN6O4 and a molecular weight of 484.25 g/mol. Its IUPAC name is 8-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID137172465
Molecular FormulaC16H17IN6O4
Molecular Weight484.25 g/mol
Exact Mass484.04
IUPAC Name8-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1cc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(I)c1O
InChIInChI=1S/C16H17IN6O4/c1-21-11-13(22(2)16(26)23(3)14(11)25)19-15(21)20-18-7-8-5-9(17)12(24)10(6-8)27-4/h5-7,24H,1-4H3,(H,19,20)/b18-7-
InChIKeyYPUNCERJTRLUHC-WSVATBPTSA-N
XLogP0.74
TPSA115.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.25
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

8-[2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 5096880
8-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 3783555
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 3709782
8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 136767146
8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 136815721
7-benzyl-8-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136906141
7-benzyl-8-[(2E)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 171363084
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3807859
8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 137273846
2-iodo-6-methoxy-4-[(phenylhydrazinylidene)methyl]phenol
CID 169381560
2-iodo-6-methoxy-4-[(Z)-(phenylhydrazinylidene)methyl]phenol
CID 137034388
8-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4670938

Frequently Asked Questions

What is the IUPAC name of 8-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione (CID 137172465) is 8-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione is COc1cc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(I)c1O.
What is the InChIKey of 8-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is YPUNCERJTRLUHC-WSVATBPTSA-N. The full InChI is InChI=1S/C16H17IN6O4/c1-21-11-13(22(2)16(26)23(3)14(11)25)19-15(21)20-18-7-8-5-9(17)12(24)10(6-8)27-4/h5-7,24H,1-4H3,(H,19,20)/b18-7-.
What are the key properties of 8-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 484.25 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2Z)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 137172465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).