8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione

C16H26N4O2S — CID 5121525

IUPAC8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
SMILESCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC
InChIInChI=1S/C16H26N4O2S/c1-4-6-7-8-9-11-23-16-17-13-12(20(16)10-5-2)14(21)18-15(22)19(13)3/h4-11H2,1-3H3,(H,18,21,22)
InChIKeyHJGOQIXNUVZWLA-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.90
Rot. Bonds9

About 8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione

8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione (PubChem CID 5121525) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
PubChem CID5121525
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
SMILESCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC
InChIInChI=1S/C16H26N4O2S/c1-4-6-7-8-9-11-23-16-17-13-12(20(16)10-5-2)14(21)18-15(22)19(13)3/h4-11H2,1-3H3,(H,18,21,22)
InChIKeyHJGOQIXNUVZWLA-UHFFFAOYSA-N
XLogP2.90
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
CID 4296096
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3151060
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
CID 3113037
3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione
CID 654877
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
3-methyl-8-prop-2-enylsulfanyl-7-propylpurine-2,6-dione
CID 3109673

Frequently Asked Questions

What is the IUPAC name of 8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione?
The IUPAC name of 8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione (CID 5121525) is 8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione?
The canonical SMILES for 8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione is CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC.
What is the InChIKey of 8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione?
The InChIKey is HJGOQIXNUVZWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-4-6-7-8-9-11-23-16-17-13-12(20(16)10-5-2)14(21)18-15(22)19(13)3/h4-11H2,1-3H3,(H,18,21,22).
What are the key properties of 8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione?
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione has a molecular weight of 338.48 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 5121525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).