3,7-dimethyl-8-nitropurine-2,6-dione

C7H7N5O4 — CID 4655815

IUPAC3,7-dimethyl-8-nitropurine-2,6-dione
SMILESCn1c([N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C7H7N5O4/c1-10-3-4(8-6(10)12(15)16)11(2)7(14)9-5(3)13/h1-2H3,(H,9,13,14)
InChIKeyOQHHUXUHSSFYQJ-UHFFFAOYSA-N
MW225.16 g/mol
LogP-1.13
Rot. Bonds1

About 3,7-dimethyl-8-nitropurine-2,6-dione

3,7-dimethyl-8-nitropurine-2,6-dione (PubChem CID 4655815) has the molecular formula C7H7N5O4 and a molecular weight of 225.16 g/mol. Its IUPAC name is 3,7-dimethyl-8-nitropurine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-nitropurine-2,6-dione
PubChem CID4655815
Molecular FormulaC7H7N5O4
Molecular Weight225.16 g/mol
Exact Mass225.05
IUPAC Name3,7-dimethyl-8-nitropurine-2,6-dione
SMILESCn1c([N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C7H7N5O4/c1-10-3-4(8-6(10)12(15)16)11(2)7(14)9-5(3)13/h1-2H3,(H,9,13,14)
InChIKeyOQHHUXUHSSFYQJ-UHFFFAOYSA-N
XLogP-1.13
TPSA115.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

3-benzyl-7-methyl-8-nitropurine-2,6-dione
CID 10380105
3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione
CID 10379976
8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione
CID 82463947
8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 1108706
3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 70556316
1-[(3,7-dimethyl-2,6-dioxopurin-8-yl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 47073166
2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 5136088
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855765
3,7-dimethyl-8-pyrrolidin-3-ylpurine-2,6-dione
CID 82466111
8-(8-hydroxyoctyl)-3,7-dimethylpurine-2,6-dione
CID 67735594
8-amino-7-[(2R)-butan-2-yl]-3-methylpurine-2,6-dione
CID 776144

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-nitropurine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-nitropurine-2,6-dione (CID 4655815) is 3,7-dimethyl-8-nitropurine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-nitropurine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-nitropurine-2,6-dione is Cn1c([N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3,7-dimethyl-8-nitropurine-2,6-dione?
The InChIKey is OQHHUXUHSSFYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O4/c1-10-3-4(8-6(10)12(15)16)11(2)7(14)9-5(3)13/h1-2H3,(H,9,13,14).
What are the key properties of 3,7-dimethyl-8-nitropurine-2,6-dione?
3,7-dimethyl-8-nitropurine-2,6-dione has a molecular weight of 225.16 g/mol, XLogP of -1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-nitropurine-2,6-dione is sourced from PubChem (CID 4655815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).