1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione

C24H26N4O2S — CID 987958

IUPAC1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
SMILESCc1cccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)c1
InChIInChI=1S/C24H26N4O2S/c1-17-9-7-12-19(15-17)16-31-23-25-21-20(22(29)27(3)24(30)26(21)2)28(23)14-8-13-18-10-5-4-6-11-18/h4-7,9-12,15H,8,13-14,16H2,1-3H3
InChIKeyVDUNHARIVIXNMS-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.67
Rot. Bonds7

About 1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione

1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 987958) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID987958
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
SMILESCc1cccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)c1
InChIInChI=1S/C24H26N4O2S/c1-17-9-7-12-19(15-17)16-31-23-25-21-20(22(29)27(3)24(30)26(21)2)28(23)14-8-13-18-10-5-4-6-11-18/h4-7,9-12,15H,8,13-14,16H2,1-3H3
InChIKeyVDUNHARIVIXNMS-UHFFFAOYSA-N
XLogP3.67
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987998
1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione
CID 1081550
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
methyl 2-[1,3-dimethyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]sulfanylacetate
CID 653315
8-benzylsulfanyl-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 988007
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-phenacylsulfanylpurine-2,6-dione
CID 988054
1,3,7-trimethyl-8-[2-(3-methylphenyl)ethylsulfanyl]purine-2,6-dione
CID 71454184
8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 986829
8-benzylsulfanyl-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
CID 788427
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione
CID 983304
8-[(3-chlorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 71450579
8-hydrazinyl-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 53275855

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione (CID 987958) is 1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione is Cc1cccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)c1.
What is the InChIKey of 1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is VDUNHARIVIXNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-17-9-7-12-19(15-17)16-31-23-25-21-20(22(29)27(3)24(30)26(21)2)28(23)14-8-13-18-10-5-4-6-11-18/h4-7,9-12,15H,8,13-14,16H2,1-3H3.
What are the key properties of 1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione?
1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 434.57 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(3-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 987958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).