4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid

C18H22N4O8S2 — CID 132540227

IUPAC4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid
SMILESO=c1nc2n(CCCCS(=O)(=O)O)c3ccccc3nc-2c(=O)n1CCCCS(=O)(=O)O
InChIInChI=1S/C18H22N4O8S2/c23-17-15-16(20-18(24)22(17)10-4-6-12-32(28,29)30)21(9-3-5-11-31(25,26)27)14-8-2-1-7-13(14)19-15/h1-2,7-8H,3-6,9-12H2,(H,25,26,27)(H,28,29,30)
InChIKeyNWPUHMKLMJSTBQ-UHFFFAOYSA-N
MW486.53 g/mol
LogP0.39
Rot. Bonds10

About 4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid

4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid (PubChem CID 132540227) has the molecular formula C18H22N4O8S2 and a molecular weight of 486.53 g/mol. Its IUPAC name is 4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid
PubChem CID132540227
Molecular FormulaC18H22N4O8S2
Molecular Weight486.53 g/mol
Exact Mass486.09
IUPAC Name4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid
SMILESO=c1nc2n(CCCCS(=O)(=O)O)c3ccccc3nc-2c(=O)n1CCCCS(=O)(=O)O
InChIInChI=1S/C18H22N4O8S2/c23-17-15-16(20-18(24)22(17)10-4-6-12-32(28,29)30)21(9-3-5-11-31(25,26)27)14-8-2-1-7-13(14)19-15/h1-2,7-8H,3-6,9-12H2,(H,25,26,27)(H,28,29,30)
InChIKeyNWPUHMKLMJSTBQ-UHFFFAOYSA-N
XLogP0.39
TPSA178.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,10-dihexylbenzo[g]pteridine-2,4-dione
CID 11783901
10-hexyl-3-methylbenzo[g]pteridine-2,4-dione
CID 14430190
3-(6-iodohexyl)-10-phenylbenzo[g]pteridine-2,4-dione
CID 14873496
3-(3-bromopropyl)-10-phenylbenzo[g]pteridine-2,4-dione
CID 10501753
4-carbazol-9-ylbutane-1-sulfonic acid
CID 87202884
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CID 134429078
3-(1-methylindol-3-yl)-1-pentylquinoxalin-2-one
CID 134852171
6-(benzimidazol-1-yl)hexane-1-sulfonic acid
CID 18415223
1-(3-ethylsulfonylpropyl)-2-methylbenzimidazole
CID 79762327
2-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 79760730
1-hexadecyl-3-methylquinoxalin-2-one
CID 57358117
1-(5-hydroxyhexyl)-3-methylquinoxalin-2-one
CID 55067815

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid (CID 132540227) is 4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid is O=c1nc2n(CCCCS(=O)(=O)O)c3ccccc3nc-2c(=O)n1CCCCS(=O)(=O)O.
What is the InChIKey of 4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid?
The InChIKey is NWPUHMKLMJSTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O8S2/c23-17-15-16(20-18(24)22(17)10-4-6-12-32(28,29)30)21(9-3-5-11-31(25,26)27)14-8-2-1-7-13(14)19-15/h1-2,7-8H,3-6,9-12H2,(H,25,26,27)(H,28,29,30).
What are the key properties of 4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid?
4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid has a molecular weight of 486.53 g/mol, XLogP of 0.39, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dioxo-3-(4-sulfobutyl)benzo[g]pteridin-10-yl]butane-1-sulfonic acid is sourced from PubChem (CID 132540227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).