11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid

C18H30N4O5S — CID 164781911

IUPAC11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid
SMILESCc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C18H30N4O5S/c1-14-19-16-15(17(23)20-18(24)21(16)2)22(14)12-10-8-6-4-3-5-7-9-11-13-28(25,26)27/h3-13H2,1-2H3,(H,20,23,24)(H,25,26,27)
InChIKeyBGWGIEPAQRSOCY-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.13
Rot. Bonds12

About 11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid

11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid (PubChem CID 164781911) has the molecular formula C18H30N4O5S and a molecular weight of 414.53 g/mol. Its IUPAC name is 11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid.

Molecular Properties

Compound Name11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid
PubChem CID164781911
Molecular FormulaC18H30N4O5S
Molecular Weight414.53 g/mol
Exact Mass414.19
IUPAC Name11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid
SMILESCc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCCCCS(=O)(=O)O
InChIInChI=1S/C18H30N4O5S/c1-14-19-16-15(17(23)20-18(24)21(16)2)22(14)12-10-8-6-4-3-5-7-9-11-13-28(25,26)27/h3-13H2,1-2H3,(H,20,23,24)(H,25,26,27)
InChIKeyBGWGIEPAQRSOCY-UHFFFAOYSA-N
XLogP2.13
TPSA127.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium
CID 164781924
8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate
CID 155689674
8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate
CID 155689667
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-bromo-7-(5-chloropentyl)-3-methylpurine-2,6-dione
CID 3097609
8-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione
CID 3620637
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
8-(2-hydroxyethylamino)-3-methyl-7-nonylpurine-2,6-dione
CID 44892318
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

Frequently Asked Questions

What is the IUPAC name of 11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid?
The IUPAC name of 11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid (CID 164781911) is 11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid.
What is the SMILES notation for 11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid?
The canonical SMILES for 11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid is Cc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCCCCS(=O)(=O)O.
What is the InChIKey of 11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid?
The InChIKey is BGWGIEPAQRSOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O5S/c1-14-19-16-15(17(23)20-18(24)21(16)2)22(14)12-10-8-6-4-3-5-7-9-11-13-28(25,26)27/h3-13H2,1-2H3,(H,20,23,24)(H,25,26,27).
What are the key properties of 11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid?
11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid has a molecular weight of 414.53 g/mol, XLogP of 2.13, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid is sourced from PubChem (CID 164781911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).