1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione

C16H18N4O2S — CID 773179

IUPAC1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione
SMILESCn1c(=O)c2c([nH]c(=S)n2CCCc2ccccc2)n(C)c1=O
InChIInChI=1S/C16H18N4O2S/c1-18-13-12(14(21)19(2)16(18)22)20(15(23)17-13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,17,23)
InChIKeyPLTCWTBIDCZDDZ-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.73
Rot. Bonds4

About 1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione

1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione (PubChem CID 773179) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione
PubChem CID773179
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione
SMILESCn1c(=O)c2c([nH]c(=S)n2CCCc2ccccc2)n(C)c1=O
InChIInChI=1S/C16H18N4O2S/c1-18-13-12(14(21)19(2)16(18)22)20(15(23)17-13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,17,23)
InChIKeyPLTCWTBIDCZDDZ-UHFFFAOYSA-N
XLogP1.73
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione (CID 773179) is 1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione is Cn1c(=O)c2c([nH]c(=S)n2CCCc2ccccc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione?
The InChIKey is PLTCWTBIDCZDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-18-13-12(14(21)19(2)16(18)22)20(15(23)17-13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,17,23).
What are the key properties of 1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione?
1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione has a molecular weight of 330.41 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione is sourced from PubChem (CID 773179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).