[1-(8-bromo-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl)-1-phenylbutyl]sulfamic acid

C24H24BrN5O6S — CID 174473771

IUPAC[1-(8-bromo-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl)-1-phenylbutyl]sulfamic acid
SMILESCCCC(NS(=O)(=O)O)(c1ccccc1)n1c(Br)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C24H24BrN5O6S/c1-3-14-24(27-37(34,35)36,17-12-8-5-9-13-17)30-19-20(26-22(30)25)28(2)23(33)29(21(19)32)15-18(31)16-10-6-4-7-11-16/h4-13,27H,3,14-15H2,1-2H3,(H,34,35,36)
InChIKeyHYGSLPIYXYOEIQ-UHFFFAOYSA-N
MW590.46 g/mol
LogP2.44
Rot. Bonds9

About [1-(8-bromo-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl)-1-phenylbutyl]sulfamic acid

[1-(8-bromo-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl)-1-phenylbutyl]sulfamic acid (PubChem CID 174473771) has the molecular formula C24H24BrN5O6S and a molecular weight of 590.46 g/mol. Its IUPAC name is [1-(8-bromo-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl)-1-phenylbutyl]sulfamic acid.

Molecular Properties

Compound Name[1-(8-bromo-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl)-1-phenylbutyl]sulfamic acid
PubChem CID174473771
Molecular FormulaC24H24BrN5O6S
Molecular Weight590.46 g/mol
Exact Mass589.06
IUPAC Name[1-(8-bromo-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl)-1-phenylbutyl]sulfamic acid
SMILESCCCC(NS(=O)(=O)O)(c1ccccc1)n1c(Br)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C24H24BrN5O6S/c1-3-14-24(27-37(34,35)36,17-12-8-5-9-13-17)30-19-20(26-22(30)25)28(2)23(33)29(21(19)32)15-18(31)16-10-6-4-7-11-16/h4-13,27H,3,14-15H2,1-2H3,(H,34,35,36)
InChIKeyHYGSLPIYXYOEIQ-UHFFFAOYSA-N
XLogP2.44
TPSA145.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(8-bromo-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl)-1-phenylbutyl]sulfamic acid?
The IUPAC name of [1-(8-bromo-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl)-1-phenylbutyl]sulfamic acid (CID 174473771) is [1-(8-bromo-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl)-1-phenylbutyl]sulfamic acid.
What is the SMILES notation for [1-(8-bromo-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl)-1-phenylbutyl]sulfamic acid?
The canonical SMILES for [1-(8-bromo-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl)-1-phenylbutyl]sulfamic acid is CCCC(NS(=O)(=O)O)(c1ccccc1)n1c(Br)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.
What is the InChIKey of [1-(8-bromo-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl)-1-phenylbutyl]sulfamic acid?
The InChIKey is HYGSLPIYXYOEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN5O6S/c1-3-14-24(27-37(34,35)36,17-12-8-5-9-13-17)30-19-20(26-22(30)25)28(2)23(33)29(21(19)32)15-18(31)16-10-6-4-7-11-16/h4-13,27H,3,14-15H2,1-2H3,(H,34,35,36).
What are the key properties of [1-(8-bromo-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl)-1-phenylbutyl]sulfamic acid?
[1-(8-bromo-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl)-1-phenylbutyl]sulfamic acid has a molecular weight of 590.46 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(8-bromo-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl)-1-phenylbutyl]sulfamic acid is sourced from PubChem (CID 174473771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).