7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione

C19H22N4O2S — CID 5310346

IUPAC7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
SMILESC/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H22N4O2S/c1-3-4-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-8-11-14-9-6-5-7-10-14/h3-7,9-10H,8,11-13H2,1-2H3,(H,21,24,25)/b4-3+
InChIKeyMGHRGGHCCMMDND-ONEGZZNKSA-N
MW370.48 g/mol
LogP2.72
Rot. Bonds7

About 7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione

7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione (PubChem CID 5310346) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
PubChem CID5310346
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
SMILESC/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H22N4O2S/c1-3-4-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-8-11-14-9-6-5-7-10-14/h3-7,9-10H,8,11-13H2,1-2H3,(H,21,24,25)/b4-3+
InChIKeyMGHRGGHCCMMDND-ONEGZZNKSA-N
XLogP2.72
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933
B-Raf IN 14
CID 985658
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
8-[(4-Fluorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 711807
Stk237441
CID 2785128
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-phenylethenyl)-, (E)-
CID 6448583

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione?
The IUPAC name of 7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione (CID 5310346) is 7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione?
The canonical SMILES for 7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione is C/C=C/Cn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione?
The InChIKey is MGHRGGHCCMMDND-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-3-4-12-23-15-16(22(2)18(25)21-17(15)24)20-19(23)26-13-8-11-14-9-6-5-7-10-14/h3-7,9-10H,8,11-13H2,1-2H3,(H,21,24,25)/b4-3+.
What are the key properties of 7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione?
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione has a molecular weight of 370.48 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 5310346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).