4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate

C14H13N4O5S- — CID 59749118

IUPAC4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate
SMILESCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)[O-])cc3)n2C)n(C)c1=O
InChIInChI=1S/C14H14N4O5S/c1-16-10-12(17(2)14(20)18(3)13(10)19)15-11(16)8-4-6-9(7-5-8)24(21,22)23/h4-7H,1-3H3,(H,21,22,23)/p-1
InChIKeyRCXJIEJBIXFCTK-UHFFFAOYSA-M
MW349.35 g/mol
LogP-0.46
Rot. Bonds2

About 4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate

4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate (PubChem CID 59749118) has the molecular formula C14H13N4O5S- and a molecular weight of 349.35 g/mol. Its IUPAC name is 4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate.

Molecular Properties

Compound Name4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate
PubChem CID59749118
Molecular FormulaC14H13N4O5S-
Molecular Weight349.35 g/mol
Exact Mass349.06
IUPAC Name4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate
SMILESCn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)[O-])cc3)n2C)n(C)c1=O
InChIInChI=1S/C14H14N4O5S/c1-16-10-12(17(2)14(20)18(3)13(10)19)15-11(16)8-4-6-9(7-5-8)24(21,22)23/h4-7H,1-3H3,(H,21,22,23)/p-1
InChIKeyRCXJIEJBIXFCTK-UHFFFAOYSA-M
XLogP-0.46
TPSA119.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,3,7-trimethyl-8-(6-methyl-3-pyridinyl)purine-2,6-dione
CID 167483189
N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
CID 90855996
8-(3-bromophenyl)-1,3,7-trimethylpurine-2,6-dione
CID 154720015
N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]benzamide
CID 57333958
1,3,7-trimethyl-8-(1H-pyrazol-5-yl)purine-2,6-dione
CID 175188043
3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 89243440
1,3,7-trimethyl-8-methylsulfonylpurine-2,6-dione
CID 940119
8-(4-chlorophenyl)-7-ethyl-1,3-dimethylpurine-2,6-dione;N-ethylethanamine
CID 20562658
7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione;hydrochloride
CID 70577095
8-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]sulfonyl-1,3,7-trimethylpurine-2,6-dione
CID 3197061
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606
1,3-dimethyl-7-propan-2-ylpyrido[2,3-d]pyrimidine-2,4-dione
CID 51109198

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate?
The IUPAC name of 4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate (CID 59749118) is 4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate.
What is the SMILES notation for 4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate?
The canonical SMILES for 4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate is Cn1c(=O)c2c(nc(-c3ccc(S(=O)(=O)[O-])cc3)n2C)n(C)c1=O.
What is the InChIKey of 4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate?
The InChIKey is RCXJIEJBIXFCTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N4O5S/c1-16-10-12(17(2)14(20)18(3)13(10)19)15-11(16)8-4-6-9(7-5-8)24(21,22)23/h4-7H,1-3H3,(H,21,22,23)/p-1.
What are the key properties of 4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate?
4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate has a molecular weight of 349.35 g/mol, XLogP of -0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate is sourced from PubChem (CID 59749118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).