4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid

C25H28N4O5S — CID 10435927

IUPAC4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid
SMILESCCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(CCCCc2ccc(S(=O)(=O)O)cc2)c1=O
InChIInChI=1S/C25H28N4O5S/c1-2-15-29-24(30)22-23(27-21(26-22)17-19-9-4-3-5-10-19)28(25(29)31)16-7-6-8-18-11-13-20(14-12-18)35(32,33)34/h3-5,9-14H,2,6-8,15-17H2,1H3,(H,26,27)(H,32,33,34)
InChIKeyAJGCEJSAUBROIR-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.16
Rot. Bonds10

About 4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid

4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid (PubChem CID 10435927) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid
PubChem CID10435927
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid
SMILESCCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(CCCCc2ccc(S(=O)(=O)O)cc2)c1=O
InChIInChI=1S/C25H28N4O5S/c1-2-15-29-24(30)22-23(27-21(26-22)17-19-9-4-3-5-10-19)28(25(29)31)16-7-6-8-18-11-13-20(14-12-18)35(32,33)34/h3-5,9-14H,2,6-8,15-17H2,1H3,(H,26,27)(H,32,33,34)
InChIKeyAJGCEJSAUBROIR-UHFFFAOYSA-N
XLogP3.16
TPSA127.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.16
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'}

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Related Compounds

8-benzyl-3-(2-phenylethyl)-1-propyl-7H-purine-2,6-dione
CID 18449569
3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione
CID 45267186
8-benzyl-3-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1-propyl-7H-purine-2,6-dione
CID 18449552
8-benzyl-1-propyl-3-[2-(2H-1,3-thiazol-3-yl)ethyl]-7H-purine-2,6-dione
CID 18449570
8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione
CID 18449559
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione
CID 59405120
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107
[3-[[3-[2-(4-aminophenyl)ethyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]methyl]phenyl] hydrogen sulfite
CID 18449474
4-[3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)propylcarbamoyl]benzenesulfonyl fluoride
CID 10390375
8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 69115638
8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 10453675

Frequently Asked Questions

What is the IUPAC name of 4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid?
The IUPAC name of 4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid (CID 10435927) is 4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid?
The canonical SMILES for 4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid is CCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(CCCCc2ccc(S(=O)(=O)O)cc2)c1=O.
What is the InChIKey of 4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid?
The InChIKey is AJGCEJSAUBROIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-2-15-29-24(30)22-23(27-21(26-22)17-19-9-4-3-5-10-19)28(25(29)31)16-7-6-8-18-11-13-20(14-12-18)35(32,33)34/h3-5,9-14H,2,6-8,15-17H2,1H3,(H,26,27)(H,32,33,34).
What are the key properties of 4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid?
4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid has a molecular weight of 496.59 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(8-benzyl-2,6-dioxo-1-propyl-7H-purin-3-yl)butyl]benzenesulfonic acid is sourced from PubChem (CID 10435927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).