3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione

C21H26N8O2S — CID 24558874

IUPAC3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(CSc2nnnn2C(C)C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C21H26N8O2S/c1-4-5-11-27-16(13-32-21-24-25-26-29(21)14(2)3)22-18-17(27)19(30)23-20(31)28(18)12-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,23,30,31)
InChIKeyCHHHGUPRIQHSHS-UHFFFAOYSA-N
MW454.56 g/mol
LogP2.59
Rot. Bonds9

About 3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione

3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione (PubChem CID 24558874) has the molecular formula C21H26N8O2S and a molecular weight of 454.56 g/mol. Its IUPAC name is 3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione
PubChem CID24558874
Molecular FormulaC21H26N8O2S
Molecular Weight454.56 g/mol
Exact Mass454.19
IUPAC Name3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(CSc2nnnn2C(C)C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C21H26N8O2S/c1-4-5-11-27-16(13-32-21-24-25-26-29(21)14(2)3)22-18-17(27)19(30)23-20(31)28(18)12-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,23,30,31)
InChIKeyCHHHGUPRIQHSHS-UHFFFAOYSA-N
XLogP2.59
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione with MolForge

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Related Compounds

3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione
CID 24579067
8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
CID 55442431
3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24557116
N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide
CID 24558135
3-benzyl-7-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)purine-2,6-dione
CID 24558134
3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24558726
3-benzyl-7-butyl-8-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24557791
3-benzyl-7-butyl-8-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]purine-2,6-dione
CID 24558255
(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methyl N,N-diethylcarbamodithioate
CID 24557400
3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
CID 4962825
3-butyl-7-ethyl-8-[(5-phenyl-1H-imidazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 55547298
3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 16565288

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione (CID 24558874) is 3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione is CCCCn1c(CSc2nnnn2C(C)C)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione?
The InChIKey is CHHHGUPRIQHSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O2S/c1-4-5-11-27-16(13-32-21-24-25-26-29(21)14(2)3)22-18-17(27)19(30)23-20(31)28(18)12-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,23,30,31).
What are the key properties of 3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione?
3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione has a molecular weight of 454.56 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione is sourced from PubChem (CID 24558874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).