2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid

C12H16N4O4S — CID 4314624

IUPAC2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
SMILESCCCCn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C12H16N4O4S/c1-3-4-5-16-8-9(13-12(16)21-6-7(17)18)15(2)11(20)14-10(8)19/h3-6H2,1-2H3,(H,17,18)(H,14,19,20)
InChIKeyOHMFAHMIYSFGPO-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.40
Rot. Bonds6

About 2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid

2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid (PubChem CID 4314624) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
PubChem CID4314624
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
SMILESCCCCn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C12H16N4O4S/c1-3-4-5-16-8-9(13-12(16)21-6-7(17)18)15(2)11(20)14-10(8)19/h3-6H2,1-2H3,(H,17,18)(H,14,19,20)
InChIKeyOHMFAHMIYSFGPO-UHFFFAOYSA-N
XLogP0.40
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3151060
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione
CID 654877
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525

Frequently Asked Questions

What is the IUPAC name of 2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid?
The IUPAC name of 2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid (CID 4314624) is 2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid?
The canonical SMILES for 2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid is CCCCn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid?
The InChIKey is OHMFAHMIYSFGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-3-4-5-16-8-9(13-12(16)21-6-7(17)18)15(2)11(20)14-10(8)19/h3-6H2,1-2H3,(H,17,18)(H,14,19,20).
What are the key properties of 2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid?
2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid has a molecular weight of 312.35 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid is sourced from PubChem (CID 4314624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).