7-butyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione

C18H20N4O3S — CID 646940

IUPAC7-butyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione
SMILESCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H20N4O3S/c1-3-4-10-22-14-15(21(2)17(25)20-16(14)24)19-18(22)26-11-13(23)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,20,24,25)
InChIKeySHVPLRHXGBSPNO-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.20
Rot. Bonds7

About 7-butyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione

7-butyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione (PubChem CID 646940) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 7-butyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-butyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione
PubChem CID646940
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name7-butyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione
SMILESCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H20N4O3S/c1-3-4-10-22-14-15(21(2)17(25)20-16(14)24)19-18(22)26-11-13(23)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,20,24,25)
InChIKeySHVPLRHXGBSPNO-UHFFFAOYSA-N
XLogP2.20
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione?
The IUPAC name of 7-butyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione (CID 646940) is 7-butyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-butyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-butyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione is CCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-butyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione?
The InChIKey is SHVPLRHXGBSPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-3-4-10-22-14-15(21(2)17(25)20-16(14)24)19-18(22)26-11-13(23)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,20,24,25).
What are the key properties of 7-butyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione?
7-butyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione has a molecular weight of 372.45 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-3-methyl-8-phenacylsulfanylpurine-2,6-dione is sourced from PubChem (CID 646940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).