7-benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione

C16H16N4O2S — CID 2987685

IUPAC7-benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione
SMILESC=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C16H16N4O2S/c1-3-9-23-16-17-13-12(14(21)18-15(22)19(13)2)20(16)10-11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3,(H,18,21,22)
InChIKeyYDYMANBUDKQOQW-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.75
Rot. Bonds5

About 7-benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione

7-benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione (PubChem CID 2987685) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 7-benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione
PubChem CID2987685
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name7-benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione
SMILESC=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C16H16N4O2S/c1-3-9-23-16-17-13-12(14(21)18-15(22)19(13)2)20(16)10-11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3,(H,18,21,22)
InChIKeyYDYMANBUDKQOQW-UHFFFAOYSA-N
XLogP1.75
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione?
The IUPAC name of 7-benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione (CID 2987685) is 7-benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione is C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1.
What is the InChIKey of 7-benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione?
The InChIKey is YDYMANBUDKQOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-3-9-23-16-17-13-12(14(21)18-15(22)19(13)2)20(16)10-11-7-5-4-6-8-11/h3-8H,1,9-10H2,2H3,(H,18,21,22).
What are the key properties of 7-benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione?
7-benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione has a molecular weight of 328.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione is sourced from PubChem (CID 2987685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).