8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate

C16H26N4O4S — CID 155689667

IUPAC8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate
SMILESCc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCOS(C)=O
InChIInChI=1S/C16H26N4O4S/c1-12-17-14-13(15(21)18-16(22)19(14)2)20(12)10-8-6-4-5-7-9-11-24-25(3)23/h4-11H2,1-3H3,(H,18,21,22)
InChIKeyGWUWRCOLHGONTJ-UHFFFAOYSA-N
MW370.48 g/mol
LogP1.38
Rot. Bonds10

About 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate

8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate (PubChem CID 155689667) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate.

Molecular Properties

Compound Name8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate
PubChem CID155689667
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Name8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate
SMILESCc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCOS(C)=O
InChIInChI=1S/C16H26N4O4S/c1-12-17-14-13(15(21)18-16(22)19(14)2)20(12)10-8-6-4-5-7-9-11-24-25(3)23/h4-11H2,1-3H3,(H,18,21,22)
InChIKeyGWUWRCOLHGONTJ-UHFFFAOYSA-N
XLogP1.38
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl acetate
CID 155689674
8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl-methylazanium
CID 164781924
11-(3,8-dimethyl-2,6-dioxopurin-7-yl)undecane-1-sulfonic acid
CID 164781911
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
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
7-(2-methoxyethyl)-3-methyl-8-(methylamino)purine-2,6-dione
CID 652075
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-(dibutylamino)-7-hexadecyl-3-methylpurine-2,6-dione
CID 3620637

Frequently Asked Questions

What is the IUPAC name of 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate?
The IUPAC name of 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate (CID 155689667) is 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate.
What is the SMILES notation for 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate?
The canonical SMILES for 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate is Cc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCCCCCCOS(C)=O.
What is the InChIKey of 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate?
The InChIKey is GWUWRCOLHGONTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-12-17-14-13(15(21)18-16(22)19(14)2)20(12)10-8-6-4-5-7-9-11-24-25(3)23/h4-11H2,1-3H3,(H,18,21,22).
What are the key properties of 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate?
8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate has a molecular weight of 370.48 g/mol, XLogP of 1.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,8-dimethyl-2,6-dioxopurin-7-yl)octyl methanesulfinate is sourced from PubChem (CID 155689667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).