3-methyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione

C15H16N4O2S — CID 706586

IUPAC3-methyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2CCCc1ccccc1
InChIInChI=1S/C15H16N4O2S/c1-18-12-11(13(20)17-14(18)21)19(15(22)16-12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,16,22)(H,17,20,21)
InChIKeySOYGUGGIOGDCJF-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.72
Rot. Bonds4

About 3-methyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione

3-methyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione (PubChem CID 706586) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 3-methyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione
PubChem CID706586
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name3-methyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2CCCc1ccccc1
InChIInChI=1S/C15H16N4O2S/c1-18-12-11(13(20)17-14(18)21)19(15(22)16-12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,16,22)(H,17,20,21)
InChIKeySOYGUGGIOGDCJF-UHFFFAOYSA-N
XLogP1.72
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione (CID 706586) is 3-methyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1[nH]c(=S)n2CCCc1ccccc1.
What is the InChIKey of 3-methyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione?
The InChIKey is SOYGUGGIOGDCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-18-12-11(13(20)17-14(18)21)19(15(22)16-12)9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,16,22)(H,17,20,21).
What are the key properties of 3-methyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione?
3-methyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione has a molecular weight of 316.39 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione is sourced from PubChem (CID 706586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).