4-isocyano-1,3,9-trimethylpurine-2,6,8-trione

C9H9N5O3 — CID 141291663

IUPAC4-isocyano-1,3,9-trimethylpurine-2,6,8-trione
SMILES[C-]#[N+]C12C(=NC(=O)N1C)C(=O)N(C)C(=O)N2C
InChIInChI=1S/C9H9N5O3/c1-10-9-5(11-7(16)13(9)3)6(15)12(2)8(17)14(9)4/h2-4H3
InChIKeyYVKGDLSYWKPPGA-UHFFFAOYSA-N
MW235.20 g/mol
LogP-0.41
Rot. Bonds

About 4-isocyano-1,3,9-trimethylpurine-2,6,8-trione

4-isocyano-1,3,9-trimethylpurine-2,6,8-trione (PubChem CID 141291663) has the molecular formula C9H9N5O3 and a molecular weight of 235.20 g/mol. Its IUPAC name is 4-isocyano-1,3,9-trimethylpurine-2,6,8-trione.

Molecular Properties

Compound Name4-isocyano-1,3,9-trimethylpurine-2,6,8-trione
PubChem CID141291663
Molecular FormulaC9H9N5O3
Molecular Weight235.20 g/mol
Exact Mass235.07
IUPAC Name4-isocyano-1,3,9-trimethylpurine-2,6,8-trione
SMILES[C-]#[N+]C12C(=NC(=O)N1C)C(=O)N(C)C(=O)N2C
InChIInChI=1S/C9H9N5O3/c1-10-9-5(11-7(16)13(9)3)6(15)12(2)8(17)14(9)4/h2-4H3
InChIKeyYVKGDLSYWKPPGA-UHFFFAOYSA-N
XLogP-0.41
TPSA77.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Xanthine, 1,3,8,8-tetramethyl-
CID 120343
1.3.4-Trimethylxanthin
CID 89710147
1,3,4,9-Tetramethylpurine-2,6,8-trione
CID 67546830
1,3-Dimethylpurine-2,6,8-trione
CID 14754220
1,3-dimethyl-4H-purine-2,6-dione
CID 8525
N-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)acetamide
CID 23506187
1,3,4,8,8,9-Hexamethylpurine-2,6-dione
CID 153945050
9-Methyl-2,6,8-trioxopurine-1,3,4-tricarbonitrile
CID 160184047
4-Amino-1,3-dimethylpurine-2,6-dione
CID 162518008
(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)-methylideneazanium
CID 178100535
8-Ethyl-1,3,8-trimethylpurine-2,6-dione
CID 24103667
1,3,9-Trimethylpurin-9-ium-2,6,8-trione
CID 71650853

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-1,3,9-trimethylpurine-2,6,8-trione?
The IUPAC name of 4-isocyano-1,3,9-trimethylpurine-2,6,8-trione (CID 141291663) is 4-isocyano-1,3,9-trimethylpurine-2,6,8-trione.
What is the SMILES notation for 4-isocyano-1,3,9-trimethylpurine-2,6,8-trione?
The canonical SMILES for 4-isocyano-1,3,9-trimethylpurine-2,6,8-trione is [C-]#[N+]C12C(=NC(=O)N1C)C(=O)N(C)C(=O)N2C.
What is the InChIKey of 4-isocyano-1,3,9-trimethylpurine-2,6,8-trione?
The InChIKey is YVKGDLSYWKPPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3/c1-10-9-5(11-7(16)13(9)3)6(15)12(2)8(17)14(9)4/h2-4H3.
What are the key properties of 4-isocyano-1,3,9-trimethylpurine-2,6,8-trione?
4-isocyano-1,3,9-trimethylpurine-2,6,8-trione has a molecular weight of 235.20 g/mol, XLogP of -0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-1,3,9-trimethylpurine-2,6,8-trione is sourced from PubChem (CID 141291663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).