9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one

C24H26N4O3S — CID 135499904

IUPAC9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one
SMILESCCOC(OCC)c1nc2c(nc(SCc3ccccc3)n2Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H26N4O3S/c1-3-30-23(31-4-2)20-26-21-19(22(29)27-20)25-24(32-16-18-13-9-6-10-14-18)28(21)15-17-11-7-5-8-12-17/h5-14,23H,3-4,15-16H2,1-2H3,(H,26,27,29)
InChIKeyVBTMKNIISPAAIL-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.53
Rot. Bonds10

About 9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one

9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one (PubChem CID 135499904) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one.

Molecular Properties

Compound Name9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one
PubChem CID135499904
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one
SMILESCCOC(OCC)c1nc2c(nc(SCc3ccccc3)n2Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H26N4O3S/c1-3-30-23(31-4-2)20-26-21-19(22(29)27-20)25-24(32-16-18-13-9-6-10-14-18)28(21)15-17-11-7-5-8-12-17/h5-14,23H,3-4,15-16H2,1-2H3,(H,26,27,29)
InChIKeyVBTMKNIISPAAIL-UHFFFAOYSA-N
XLogP4.53
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-5-(diethoxymethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135818448
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
ethyl 3-benzyl-4-oxo-2-(pyridin-4-ylmethylsulfanyl)quinazoline-7-carboxylate
CID 23939902
1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione
CID 12946548
3-benzyl-2-benzylsulfanyl-6-[2-(diethylamino)ethoxy]quinazolin-4-one
CID 162670237
3-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 91811440
2-benzylsulfanyl-5-methyl-7-phenyl-3-propylpyrrolo[3,2-d]pyrimidin-4-one
CID 46377030
2-benzylsulfanyl-3-ethyl-6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95920905
2-benzylsulfanyl-3-ethylbenzo[g]quinazolin-4-one
CID 8674808
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 988007

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one?
The IUPAC name of 9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one (CID 135499904) is 9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one.
What is the SMILES notation for 9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one?
The canonical SMILES for 9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one is CCOC(OCC)c1nc2c(nc(SCc3ccccc3)n2Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one?
The InChIKey is VBTMKNIISPAAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-3-30-23(31-4-2)20-26-21-19(22(29)27-20)25-24(32-16-18-13-9-6-10-14-18)28(21)15-17-11-7-5-8-12-17/h5-14,23H,3-4,15-16H2,1-2H3,(H,26,27,29).
What are the key properties of 9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one?
9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one has a molecular weight of 450.56 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8-benzylsulfanyl-2-(diethoxymethyl)-1H-purin-6-one is sourced from PubChem (CID 135499904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).