4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid

C17H20N4O5S — CID 1330

IUPAC4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C17H20N4O5S/c1-3-9-20-15-13(16(22)21(10-4-2)17(20)23)18-14(19-15)11-5-7-12(8-6-11)27(24,25)26/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,24,25,26)
InChIKeyIWALGNIFYOBRKC-UHFFFAOYSA-N
MW392.44 g/mol
LogP1.62
Rot. Bonds6

About 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid

4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid (PubChem CID 1330) has the molecular formula C17H20N4O5S and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid
PubChem CID1330
Molecular FormulaC17H20N4O5S
Molecular Weight392.44 g/mol
Exact Mass392.12
IUPAC Name4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid
SMILESCCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(CCC)c1=O
InChIInChI=1S/C17H20N4O5S/c1-3-9-20-15-13(16(22)21(10-4-2)17(20)23)18-14(19-15)11-5-7-12(8-6-11)27(24,25)26/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,24,25,26)
InChIKeyIWALGNIFYOBRKC-UHFFFAOYSA-N
XLogP1.62
TPSA127.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-Phenyltheophylline
CID 1922
8-(p-Sulfophenyl)theophylline
CID 1908
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
1,3-Diethyl-8-phenylxanthine
CID 1328
BW A1433
CID 6439089
Psb1115
CID 5311479
4-[3-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-purin-3-yl)-propylcarbamoyl]-benzenesulfonyl fluoride
CID 10839674
Psb603
CID 44185871
Psb-0788
CID 44186581
1-Butyl-8-phenyl-3,7-dihydro-purine-2,6-dione
CID 11781054
8-Phenyl-1-propyl-3,7-dihydro-purine-2,6-dione
CID 15627855

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid?
The IUPAC name of 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid (CID 1330) is 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid?
The canonical SMILES for 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid is CCCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(CCC)c1=O.
What is the InChIKey of 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid?
The InChIKey is IWALGNIFYOBRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5S/c1-3-9-20-15-13(16(22)21(10-4-2)17(20)23)18-14(19-15)11-5-7-12(8-6-11)27(24,25)26/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)(H,24,25,26).
What are the key properties of 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid?
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid has a molecular weight of 392.44 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)benzenesulfonic acid is sourced from PubChem (CID 1330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).