1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione

C16H18N4O2S — CID 57392339

IUPAC1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCCc3ccccc3)n2C)n(C)c1=O
InChIInChI=1S/C16H18N4O2S/c1-18-12-13(19(2)16(22)20(3)14(12)21)17-15(18)23-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyBZPSFTGQEZGZRX-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.31
Rot. Bonds4

About 1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione

1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione (PubChem CID 57392339) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione
PubChem CID57392339
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCCc3ccccc3)n2C)n(C)c1=O
InChIInChI=1S/C16H18N4O2S/c1-18-12-13(19(2)16(22)20(3)14(12)21)17-15(18)23-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyBZPSFTGQEZGZRX-UHFFFAOYSA-N
XLogP1.31
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione with MolForge

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933
B-Raf IN 14
CID 985658
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
8-[(4-Fluorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 711807
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-phenylethenyl)-, (E)-
CID 6448583
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3-fluorophenyl)ethenyl)-7-methyl-, (E)-
CID 6448754
3,7-Dihydro-1,3-dimethyl-7-(phenylmethyl)-1H-purine-2,6-dione
CID 95028
8-Benzylsulfanyl-3,7-dimethylpurine-2,6-dione
CID 747947
1,3-Dimethyl-8-(methylamino)-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 783993
7-Benzyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 985993

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione (CID 57392339) is 1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione is Cn1c(=O)c2c(nc(SCCc3ccccc3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione?
The InChIKey is BZPSFTGQEZGZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-18-12-13(19(2)16(22)20(3)14(12)21)17-15(18)23-10-9-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of 1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione?
1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione has a molecular weight of 330.41 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-(2-phenylethylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 57392339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).