7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione

C16H18N6O4 — CID 135630648

IUPAC7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESC/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO)c1ccccc1O
InChIInChI=1S/C16H18N6O4/c1-9(10-5-3-4-6-11(10)24)19-20-15-17-13-12(22(15)7-8-23)14(25)18-16(26)21(13)2/h3-6,23-24H,7-8H2,1-2H3,(H,17,20)(H,18,25,26)/b19-9+
InChIKeyVZLYJXXYCSMILO-DJKKODMXSA-N
MW358.36 g/mol
LogP-0.04
Rot. Bonds5

About 7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione

7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione (PubChem CID 135630648) has the molecular formula C16H18N6O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is 7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
PubChem CID135630648
Molecular FormulaC16H18N6O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Name7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESC/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO)c1ccccc1O
InChIInChI=1S/C16H18N6O4/c1-9(10-5-3-4-6-11(10)24)19-20-15-17-13-12(22(15)7-8-23)14(25)18-16(26)21(13)2/h3-6,23-24H,7-8H2,1-2H3,(H,17,20)(H,18,25,26)/b19-9+
InChIKeyVZLYJXXYCSMILO-DJKKODMXSA-N
XLogP-0.04
TPSA137.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136862659
7-[(2R)-2,3-dihydroxypropyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136800765
8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3103587
8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 135606032
7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136889987
7-[(4-fluorophenyl)methyl]-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136749505
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3554591
8-[(2Z)-2-[1-(1-hydroxynaphthalen-2-yl)ethylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 136694793
8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 135630531
8-[2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3123520
8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3113060
8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 5440226

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione (CID 135630648) is 7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione is C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO)c1ccccc1O.
What is the InChIKey of 7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The InChIKey is VZLYJXXYCSMILO-DJKKODMXSA-N. The full InChI is InChI=1S/C16H18N6O4/c1-9(10-5-3-4-6-11(10)24)19-20-15-17-13-12(22(15)7-8-23)14(25)18-16(26)21(13)2/h3-6,23-24H,7-8H2,1-2H3,(H,17,20)(H,18,25,26)/b19-9+.
What are the key properties of 7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione?
7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione has a molecular weight of 358.36 g/mol, XLogP of -0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyethyl)-8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 135630648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).