8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione

C16H25N5O4S — CID 91948374

IUPAC8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCCCS(=O)(=O)N1CCC(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C16H25N5O4S/c1-4-5-10-26(24,25)21-8-6-11(7-9-21)13-17-12-14(18-13)19(2)16(23)20(3)15(12)22/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyYSTIEUKGWXAWSP-UHFFFAOYSA-N
MW383.47 g/mol
LogP0.27
Rot. Bonds5

About 8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione

8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 91948374) has the molecular formula C16H25N5O4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID91948374
Molecular FormulaC16H25N5O4S
Molecular Weight383.47 g/mol
Exact Mass383.16
IUPAC Name8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCCCS(=O)(=O)N1CCC(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC1
InChIInChI=1S/C16H25N5O4S/c1-4-5-10-26(24,25)21-8-6-11(7-9-21)13-17-12-14(18-13)19(2)16(23)20(3)15(12)22/h11H,4-10H2,1-3H3,(H,17,18)
InChIKeyYSTIEUKGWXAWSP-UHFFFAOYSA-N
XLogP0.27
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-(1-cyclopentylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione
CID 91948340
1,3-dimethyl-8-[1-(1-methylsulfonylpyrrolidine-2-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948288
1,3-dimethyl-8-piperidin-3-yl-7H-purine-2,6-dione
CID 24846510
8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948279
N-[2-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)ethyl]butane-1-sulfonamide
CID 91948077
1,3-dimethyl-8-[1-(pyridine-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948346
1,3-dimethyl-8-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)acetyl]piperidin-3-yl]-7H-purine-2,6-dione
CID 91948195
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
1,3-dimethyl-8-[1-(oxolane-2-carbonyl)piperidin-3-yl]-7H-purine-2,6-dione
CID 91948277
8-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948378
1,3-dimethyl-8-[1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-7H-purine-2,6-dione
CID 91948312
2-(1-butylsulfonylpiperidin-4-yl)-5-methyl-1,3,4-oxadiazole
CID 110603745

Frequently Asked Questions

What is the IUPAC name of 8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione (CID 91948374) is 8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione is CCCCS(=O)(=O)N1CCC(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC1.
What is the InChIKey of 8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is YSTIEUKGWXAWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O4S/c1-4-5-10-26(24,25)21-8-6-11(7-9-21)13-17-12-14(18-13)19(2)16(23)20(3)15(12)22/h11H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 383.47 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-butylsulfonylpiperidin-4-yl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 91948374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).