1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione

C32H26N4O2S — CID 12946548

IUPAC1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione
SMILESO=c1c2c(nc(SCc3ccccc3)n2Cc2ccccc2)n(-c2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C32H26N4O2S/c37-30-28-29(36(27-19-11-4-12-20-27)32(38)35(30)22-25-15-7-2-8-16-25)33-31(39-23-26-17-9-3-10-18-26)34(28)21-24-13-5-1-6-14-24/h1-20H,21-23H2
InChIKeyGGPXZTALYBUXGD-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.74
Rot. Bonds8

About 1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione

1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione (PubChem CID 12946548) has the molecular formula C32H26N4O2S and a molecular weight of 530.65 g/mol. Its IUPAC name is 1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione.

Molecular Properties

Compound Name1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione
PubChem CID12946548
Molecular FormulaC32H26N4O2S
Molecular Weight530.65 g/mol
Exact Mass530.18
IUPAC Name1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione
SMILESO=c1c2c(nc(SCc3ccccc3)n2Cc2ccccc2)n(-c2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C32H26N4O2S/c37-30-28-29(36(27-19-11-4-12-20-27)32(38)35(30)22-25-15-7-2-8-16-25)33-31(39-23-26-17-9-3-10-18-26)34(28)21-24-13-5-1-6-14-24/h1-20H,21-23H2
InChIKeyGGPXZTALYBUXGD-UHFFFAOYSA-N
XLogP5.74
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,7-dibenzyl-8-[(Z)-3-chlorobut-2-enyl]sulfanyl-3-methylpurine-2,6-dione
CID 1013499
7-benzyl-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 979250
1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46061280
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 988007
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
7-benzyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 628923
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788427
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 987069
2-(1,7-dibenzyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylpropanoic acid
CID 82018291

Frequently Asked Questions

What is the IUPAC name of 1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione?
The IUPAC name of 1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione (CID 12946548) is 1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione.
What is the SMILES notation for 1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione?
The canonical SMILES for 1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione is O=c1c2c(nc(SCc3ccccc3)n2Cc2ccccc2)n(-c2ccccc2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione?
The InChIKey is GGPXZTALYBUXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O2S/c37-30-28-29(36(27-19-11-4-12-20-27)32(38)35(30)22-25-15-7-2-8-16-25)33-31(39-23-26-17-9-3-10-18-26)34(28)21-24-13-5-1-6-14-24/h1-20H,21-23H2.
What are the key properties of 1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione?
1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione has a molecular weight of 530.65 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibenzyl-8-benzylsulfanyl-3-phenylpurine-2,6-dione is sourced from PubChem (CID 12946548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).