8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione

C21H28N6O3 — CID 171138038

IUPAC8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione
SMILESCCCCCCCCn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H28N6O3/c1-3-4-5-6-7-10-13-27-17-18(26(2)21(30)24-19(17)29)23-20(27)25-22-14-15-11-8-9-12-16(15)28/h8-9,11-12,14,28H,3-7,10,13H2,1-2H3,(H,23,25)(H,24,29,30)
InChIKeyAGNNAMZMWAOZJK-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.94
Rot. Bonds10

About 8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione

8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione (PubChem CID 171138038) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione
PubChem CID171138038
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione
SMILESCCCCCCCCn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C21H28N6O3/c1-3-4-5-6-7-10-13-27-17-18(26(2)21(30)24-19(17)29)23-20(27)25-22-14-15-11-8-9-12-16(15)28/h8-9,11-12,14,28H,3-7,10,13H2,1-2H3,(H,23,25)(H,24,29,30)
InChIKeyAGNNAMZMWAOZJK-UHFFFAOYSA-N
XLogP2.94
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 135630531
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
8-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-nonylpurine-2,6-dione
CID 3103587
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
7-heptyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724431
3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione
CID 3107477
7-butyl-8-[(2Z)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136862659
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
CID 3554591
8-[(2Z)-2-butan-2-ylidenehydrazinyl]-7-hexadecyl-3-methylpurine-2,6-dione
CID 6024992
8-(2-butan-2-ylidenehydrazinyl)-7-hexadecyl-3-methylpurine-2,6-dione
CID 4162072
8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 136747867

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione?
The IUPAC name of 8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione (CID 171138038) is 8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione.
What is the SMILES notation for 8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione?
The canonical SMILES for 8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione is CCCCCCCCn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione?
The InChIKey is AGNNAMZMWAOZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-3-4-5-6-7-10-13-27-17-18(26(2)21(30)24-19(17)29)23-20(27)25-22-14-15-11-8-9-12-16(15)28/h8-9,11-12,14,28H,3-7,10,13H2,1-2H3,(H,23,25)(H,24,29,30).
What are the key properties of 8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione?
8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione has a molecular weight of 412.49 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione is sourced from PubChem (CID 171138038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).