8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione

C19H22N8O2S — CID 55442431

IUPAC8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnnn1Cc1ccccc1)n2C
InChIInChI=1S/C19H22N8O2S/c1-3-4-10-26-16-15(17(28)21-18(26)29)25(2)14(20-16)12-30-19-22-23-24-27(19)11-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,21,28,29)
InChIKeyTVUNJGAQFRPIMT-UHFFFAOYSA-N
MW426.51 g/mol
LogP1.55
Rot. Bonds8

About 8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione

8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione (PubChem CID 55442431) has the molecular formula C19H22N8O2S and a molecular weight of 426.51 g/mol. Its IUPAC name is 8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
PubChem CID55442431
Molecular FormulaC19H22N8O2S
Molecular Weight426.51 g/mol
Exact Mass426.16
IUPAC Name8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnnn1Cc1ccccc1)n2C
InChIInChI=1S/C19H22N8O2S/c1-3-4-10-26-16-15(17(28)21-18(26)29)25(2)14(20-16)12-30-19-22-23-24-27(19)11-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,21,28,29)
InChIKeyTVUNJGAQFRPIMT-UHFFFAOYSA-N
XLogP1.55
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione with MolForge

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Related Compounds

3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione
CID 24558874
N-[3-[5-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methylsulfanyl]tetrazol-1-yl]phenyl]acetamide
CID 55572615
3-butyl-7-methyl-8-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]purine-2,6-dione
CID 55400184
3-butyl-8-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
CID 55398467
3-butyl-8-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
CID 55400331
8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
CID 55393946
3-benzyl-7-butyl-8-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]purine-2,6-dione
CID 24579067
3-benzyl-7-butyl-8-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24558726
3-butyl-7-methyl-8-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)methyl]purine-2,6-dione
CID 55411870
N-[4-[(3-benzyl-7-butyl-2,6-dioxopurin-8-yl)methylsulfanyl]phenyl]acetamide
CID 24558135
3-benzyl-7-butyl-8-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24557116
3-benzyl-7-butyl-8-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]purine-2,6-dione
CID 24557791

Frequently Asked Questions

What is the IUPAC name of 8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione (CID 55442431) is 8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnnn1Cc1ccccc1)n2C.
What is the InChIKey of 8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione?
The InChIKey is TVUNJGAQFRPIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2S/c1-3-4-10-26-16-15(17(28)21-18(26)29)25(2)14(20-16)12-30-19-22-23-24-27(19)11-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,21,28,29).
What are the key properties of 8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione?
8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione has a molecular weight of 426.51 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-benzyltetrazol-5-yl)sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 55442431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).