N-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide

C6H5N7O4 — CID 54491719

IUPACN-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide
SMILESCN(c1nc2nc[nH]c2c(=O)n1N=O)[N+](=O)[O-]
InChIInChI=1S/C6H5N7O4/c1-11(13(16)17)6-9-4-3(7-2-8-4)5(14)12(6)10-15/h2H,1H3,(H,7,8)
InChIKeyXWERQNZSJAIOTN-UHFFFAOYSA-N
MW239.15 g/mol
LogP-0.72
Rot. Bonds3

About N-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide

N-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide (PubChem CID 54491719) has the molecular formula C6H5N7O4 and a molecular weight of 239.15 g/mol. Its IUPAC name is N-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide.

Molecular Properties

Compound NameN-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide
PubChem CID54491719
Molecular FormulaC6H5N7O4
Molecular Weight239.15 g/mol
Exact Mass239.04
IUPAC NameN-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide
SMILESCN(c1nc2nc[nH]c2c(=O)n1N=O)[N+](=O)[O-]
InChIInChI=1S/C6H5N7O4/c1-11(13(16)17)6-9-4-3(7-2-8-4)5(14)12(6)10-15/h2H,1H3,(H,7,8)
InChIKeyXWERQNZSJAIOTN-UHFFFAOYSA-N
XLogP-0.72
TPSA139.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-oxido-7H-purin-6-one
CID 71438070
bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate
CID 67908400
5-chloro-7-nitro-1H-imidazo[4,5-b]pyridine
CID 5375533
1,2-diamino-7H-purin-6-one
CID 15628862
2-amino-1-ethyl-7H-purin-6-one
CID 18378033
2-methyl-1,7-dihydropurin-6-one
CID 135449674
2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one
CID 174760334
5-ethyl-1,7-dihydroimidazo[1,2-a]purine-6,9-dione
CID 71203766
2-amino-1-cyclopentyl-7H-purin-6-one
CID 71283680
2-amino-1-ethoxy-7H-purin-6-one
CID 174590702
2-(dimethylamino)-1,8-dimethyl-7H-purin-6-one
CID 54007266
1-amino-2-(2-methylpropanoyl)-7H-purin-6-one
CID 151465206

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide?
The IUPAC name of N-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide (CID 54491719) is N-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide.
What is the SMILES notation for N-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide?
The canonical SMILES for N-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide is CN(c1nc2nc[nH]c2c(=O)n1N=O)[N+](=O)[O-].
What is the InChIKey of N-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide?
The InChIKey is XWERQNZSJAIOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N7O4/c1-11(13(16)17)6-9-4-3(7-2-8-4)5(14)12(6)10-15/h2H,1H3,(H,7,8).
What are the key properties of N-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide?
N-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide has a molecular weight of 239.15 g/mol, XLogP of -0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide is sourced from PubChem (CID 54491719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).