3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione

C25H26N4O4S — CID 24558134

IUPAC3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione
SMILESCCCCn1c(CSc2ccc3c(c2)OCCO3)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H26N4O4S/c1-2-3-11-28-21(16-34-18-9-10-19-20(14-18)33-13-12-32-19)26-23-22(28)24(30)27-25(31)29(23)15-17-7-5-4-6-8-17/h4-10,14H,2-3,11-13,15-16H2,1H3,(H,27,30,31)
InChIKeyBGRIZHMORDRPDZ-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.80
Rot. Bonds8

About 3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione

3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione (PubChem CID 24558134) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione
PubChem CID24558134
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione
SMILESCCCCn1c(CSc2ccc3c(c2)OCCO3)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H26N4O4S/c1-2-3-11-28-21(16-34-18-9-10-19-20(14-18)33-13-12-32-19)26-23-22(28)24(30)27-25(31)29(23)15-17-7-5-4-6-8-17/h4-10,14H,2-3,11-13,15-16H2,1H3,(H,27,30,31)
InChIKeyBGRIZHMORDRPDZ-UHFFFAOYSA-N
XLogP3.80
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione?
The IUPAC name of 3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione (CID 24558134) is 3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione is CCCCn1c(CSc2ccc3c(c2)OCCO3)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione?
The InChIKey is BGRIZHMORDRPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-2-3-11-28-21(16-34-18-9-10-19-20(14-18)33-13-12-32-19)26-23-22(28)24(30)27-25(31)29(23)15-17-7-5-4-6-8-17/h4-10,14H,2-3,11-13,15-16H2,1H3,(H,27,30,31).
What are the key properties of 3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione?
3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione has a molecular weight of 478.57 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione is sourced from PubChem (CID 24558134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).