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

C19H23N5O6S — CID 11797755

IUPAC1,3-dibutyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2S(=O)(=O)c2cccc([N+](=O)[O-])c2)n(CCCC)c1=O
InChIInChI=1S/C19H23N5O6S/c1-3-5-10-21-17-16(18(25)22(19(21)26)11-6-4-2)23(13-20-17)31(29,30)15-9-7-8-14(12-15)24(27)28/h7-9,12-13H,3-6,10-11H2,1-2H3
InChIKeyPLKQOVPUGHYTLF-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.11
Rot. Bonds9

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

1,3-dibutyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione (PubChem CID 11797755) has the molecular formula C19H23N5O6S and a molecular weight of 449.49 g/mol. Its IUPAC name is 1,3-dibutyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dibutyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione
PubChem CID11797755
Molecular FormulaC19H23N5O6S
Molecular Weight449.49 g/mol
Exact Mass449.14
IUPAC Name1,3-dibutyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2S(=O)(=O)c2cccc([N+](=O)[O-])c2)n(CCCC)c1=O
InChIInChI=1S/C19H23N5O6S/c1-3-5-10-21-17-16(18(25)22(19(21)26)11-6-4-2)23(13-20-17)31(29,30)15-9-7-8-14(12-15)24(27)28/h7-9,12-13H,3-6,10-11H2,1-2H3
InChIKeyPLKQOVPUGHYTLF-UHFFFAOYSA-N
XLogP2.11
TPSA139.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.11
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-7-(3-nitrophenyl)sulfonylpurine-2,6-dione?
The IUPAC name of 1,3-dibutyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione (CID 11797755) is 1,3-dibutyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione.
What is the SMILES notation for 1,3-dibutyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione?
The canonical SMILES for 1,3-dibutyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione is CCCCn1c(=O)c2c(ncn2S(=O)(=O)c2cccc([N+](=O)[O-])c2)n(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione?
The InChIKey is PLKQOVPUGHYTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O6S/c1-3-5-10-21-17-16(18(25)22(19(21)26)11-6-4-2)23(13-20-17)31(29,30)15-9-7-8-14(12-15)24(27)28/h7-9,12-13H,3-6,10-11H2,1-2H3.
What are the key properties of 1,3-dibutyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione?
1,3-dibutyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione has a molecular weight of 449.49 g/mol, XLogP of 2.11, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-7-(3-nitrophenyl)sulfonylpurine-2,6-dione is sourced from PubChem (CID 11797755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).