2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide

C18H29N5O3S — CID 2857487

IUPAC2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCCCCCCCCCCn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H29N5O3S/c1-3-4-5-6-7-8-9-10-11-23-14-15(20-18(23)27-12-13(19)24)22(2)17(26)21-16(14)25/h3-12H2,1-2H3,(H2,19,24)(H,21,25,26)
InChIKeyPWURXABIMYXANS-UHFFFAOYSA-N
MW395.53 g/mol
LogP2.14
Rot. Bonds12

About 2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide

2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide (PubChem CID 2857487) has the molecular formula C18H29N5O3S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound Name2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
PubChem CID2857487
Molecular FormulaC18H29N5O3S
Molecular Weight395.53 g/mol
Exact Mass395.20
IUPAC Name2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCCCCCCCCCCn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H29N5O3S/c1-3-4-5-6-7-8-9-10-11-23-14-15(20-18(23)27-12-13(19)24)22(2)17(26)21-16(14)25/h3-12H2,1-2H3,(H2,19,24)(H,21,25,26)
InChIKeyPWURXABIMYXANS-UHFFFAOYSA-N
XLogP2.14
TPSA115.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
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
2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 4314624
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3151060
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525
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

Frequently Asked Questions

What is the IUPAC name of 2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The IUPAC name of 2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide (CID 2857487) is 2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide.
What is the SMILES notation for 2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The canonical SMILES for 2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide is CCCCCCCCCCn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The InChIKey is PWURXABIMYXANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3S/c1-3-4-5-6-7-8-9-10-11-23-14-15(20-18(23)27-12-13(19)24)22(2)17(26)21-16(14)25/h3-12H2,1-2H3,(H2,19,24)(H,21,25,26).
What are the key properties of 2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide has a molecular weight of 395.53 g/mol, XLogP of 2.14, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 2857487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).