7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione

C23H24N6O5 — CID 3845626

IUPAC7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCc1ccccc1OCC(O)Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H24N6O5/c1-14-7-3-6-10-18(14)34-13-16(30)12-29-19-20(28(2)23(33)26-21(19)32)25-22(29)27-24-11-15-8-4-5-9-17(15)31/h3-11,16,30-31H,12-13H2,1-2H3,(H,25,27)(H,26,32,33)
InChIKeyPCAFSROOGQQYQQ-UHFFFAOYSA-N
MW464.48 g/mol
LogP1.32
Rot. Bonds8

About 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione

7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione (PubChem CID 3845626) has the molecular formula C23H24N6O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
PubChem CID3845626
Molecular FormulaC23H24N6O5
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCc1ccccc1OCC(O)Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H24N6O5/c1-14-7-3-6-10-18(14)34-13-16(30)12-29-19-20(28(2)23(33)26-21(19)32)25-22(29)27-24-11-15-8-4-5-9-17(15)31/h3-11,16,30-31H,12-13H2,1-2H3,(H,25,27)(H,26,32,33)
InChIKeyPCAFSROOGQQYQQ-UHFFFAOYSA-N
XLogP1.32
TPSA146.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 136889991
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 3412935
8-[(2Z)-2-benzylidenehydrazinyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40893474
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136699353
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 135411978
7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136847445
8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 136747867
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride
CID 171151048
8-hydrazinyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 7007070
8-(ethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 3132253
8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 135822110
2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 3255059

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione (CID 3845626) is 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione is Cc1ccccc1OCC(O)Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The InChIKey is PCAFSROOGQQYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5/c1-14-7-3-6-10-18(14)34-13-16(30)12-29-19-20(28(2)23(33)26-21(19)32)25-22(29)27-24-11-15-8-4-5-9-17(15)31/h3-11,16,30-31H,12-13H2,1-2H3,(H,25,27)(H,26,32,33).
What are the key properties of 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione?
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione has a molecular weight of 464.48 g/mol, XLogP of 1.32, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 3845626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).