7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione

C23H24N6O5 — CID 92969952

IUPAC7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C23H24N6O5/c1-28-20-19(21(31)26-23(28)32)29(13-16(30)14-34-18-6-4-3-5-7-18)22(25-20)27-24-12-15-8-10-17(33-2)11-9-15/h3-12,16,30H,13-14H2,1-2H3,(H,25,27)(H,26,31,32)/b24-12+/t16-/m0/s1
InChIKeyAAIRMPZFFMRCRI-SOAGAIGUSA-N
MW464.48 g/mol
LogP1.32
Rot. Bonds9

About 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione

7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione (PubChem CID 92969952) has the molecular formula C23H24N6O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
PubChem CID92969952
Molecular FormulaC23H24N6O5
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
SMILESCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C23H24N6O5/c1-28-20-19(21(31)26-23(28)32)29(13-16(30)14-34-18-6-4-3-5-7-18)22(25-20)27-24-12-15-8-10-17(33-2)11-9-15/h3-12,16,30H,13-14H2,1-2H3,(H,25,27)(H,26,31,32)/b24-12+/t16-/m0/s1
InChIKeyAAIRMPZFFMRCRI-SOAGAIGUSA-N
XLogP1.32
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(2R)-2-hydroxy-3-phenoxypropyl]-3-methyl-8-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 40964880
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 135411978
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136699353
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
CID 5066688
8-[(2Z)-2-benzylidenehydrazinyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40893474
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-8-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 40937660
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 137066001
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione;hydrochloride
CID 171151048
N-[7-(2-hydroxy-3-phenoxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-3-phenylprop-2-enehydrazonoyl bromide
CID 4304851
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4219093
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 135720015
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 4195564

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione (CID 92969952) is 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione is COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc1.
What is the InChIKey of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione?
The InChIKey is AAIRMPZFFMRCRI-SOAGAIGUSA-N. The full InChI is InChI=1S/C23H24N6O5/c1-28-20-19(21(31)26-23(28)32)29(13-16(30)14-34-18-6-4-3-5-7-18)22(25-20)27-24-12-15-8-10-17(33-2)11-9-15/h3-12,16,30H,13-14H2,1-2H3,(H,25,27)(H,26,31,32)/b24-12+/t16-/m0/s1.
What are the key properties of 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione?
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione has a molecular weight of 464.48 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 92969952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).