1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione

C20H25N5O6S — CID 10504286

IUPAC1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(C)n2S(=O)(=O)c2cccc([N+](=O)[O-])c2)n(CCCC)c1=O
InChIInChI=1S/C20H25N5O6S/c1-4-6-11-22-18-17(19(26)23(20(22)27)12-7-5-2)24(14(3)21-18)32(30,31)16-10-8-9-15(13-16)25(28)29/h8-10,13H,4-7,11-12H2,1-3H3
InChIKeyNTIURMKZRZFVFS-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.41
Rot. Bonds9

About 1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione

1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione (PubChem CID 10504286) has the molecular formula C20H25N5O6S and a molecular weight of 463.52 g/mol. Its IUPAC name is 1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione
PubChem CID10504286
Molecular FormulaC20H25N5O6S
Molecular Weight463.52 g/mol
Exact Mass463.15
IUPAC Name1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(nc(C)n2S(=O)(=O)c2cccc([N+](=O)[O-])c2)n(CCCC)c1=O
InChIInChI=1S/C20H25N5O6S/c1-4-6-11-22-18-17(19(26)23(20(22)27)12-7-5-2)24(14(3)21-18)32(30,31)16-10-8-9-15(13-16)25(28)29/h8-10,13H,4-7,11-12H2,1-3H3
InChIKeyNTIURMKZRZFVFS-UHFFFAOYSA-N
XLogP2.41
TPSA139.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione?
The IUPAC name of 1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione (CID 10504286) is 1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione.
What is the SMILES notation for 1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione?
The canonical SMILES for 1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione is CCCCn1c(=O)c2c(nc(C)n2S(=O)(=O)c2cccc([N+](=O)[O-])c2)n(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione?
The InChIKey is NTIURMKZRZFVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O6S/c1-4-6-11-22-18-17(19(26)23(20(22)27)12-7-5-2)24(14(3)21-18)32(30,31)16-10-8-9-15(13-16)25(28)29/h8-10,13H,4-7,11-12H2,1-3H3.
What are the key properties of 1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione?
1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione has a molecular weight of 463.52 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-8-methyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione is sourced from PubChem (CID 10504286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).