3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione

C25H31N7O2S — CID 24579067

IUPAC3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(CSc2nnc(C(C)C)n2C2CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H31N7O2S/c1-4-5-13-30-19(15-35-25-29-28-21(16(2)3)32(25)18-11-12-18)26-22-20(30)23(33)27-24(34)31(22)14-17-9-7-6-8-10-17/h6-10,16,18H,4-5,11-15H2,1-3H3,(H,27,33,34)
InChIKeyIBVLZVYAIACDEJ-UHFFFAOYSA-N
MW493.64 g/mol
LogP4.08
Rot. Bonds10

About 3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione

3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione (PubChem CID 24579067) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is 3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione
PubChem CID24579067
Molecular FormulaC25H31N7O2S
Molecular Weight493.64 g/mol
Exact Mass493.23
IUPAC Name3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione
SMILESCCCCn1c(CSc2nnc(C(C)C)n2C2CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H31N7O2S/c1-4-5-13-30-19(15-35-25-29-28-21(16(2)3)32(25)18-11-12-18)26-22-20(30)23(33)27-24(34)31(22)14-17-9-7-6-8-10-17/h6-10,16,18H,4-5,11-15H2,1-3H3,(H,27,33,34)
InChIKeyIBVLZVYAIACDEJ-UHFFFAOYSA-N
XLogP4.08
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione
CID 24558874
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
8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
CID 55442431
8-[[(1S,2S,5R,6S)-3-azatricyclo[4.2.1.02,5]nonan-3-yl]methyl]-3-benzyl-7-butylpurine-2,6-dione
CID 124905387
3-butyl-7-ethyl-8-[[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 16565288
3-benzyl-8-(chloromethyl)-7-(3-methylbutyl)purine-2,6-dione
CID 4962825

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione (CID 24579067) is 3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione is CCCCn1c(CSc2nnc(C(C)C)n2C2CC2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione?
The InChIKey is IBVLZVYAIACDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-4-5-13-30-19(15-35-25-29-28-21(16(2)3)32(25)18-11-12-18)26-22-20(30)23(33)27-24(34)31(22)14-17-9-7-6-8-10-17/h6-10,16,18H,4-5,11-15H2,1-3H3,(H,27,33,34).
What are the key properties of 3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione?
3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione has a molecular weight of 493.64 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione is sourced from PubChem (CID 24579067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).