1-oxido-7H-purin-6-one

C5H3N4O2- — CID 71438070

IUPAC1-oxido-7H-purin-6-one
SMILESO=c1c2[nH]cnc2ncn1[O-]
InChIInChI=1S/C5H3N4O2/c10-5-3-4(7-1-6-3)8-2-9(5)11/h1-2H,(H,6,7)/q-1
InChIKeyVPBBNFYMGQSVGH-UHFFFAOYSA-N
MW151.11 g/mol
LogP-0.53
Rot. Bonds

About 1-oxido-7H-purin-6-one

1-oxido-7H-purin-6-one (PubChem CID 71438070) has the molecular formula C5H3N4O2- and a molecular weight of 151.11 g/mol. Its IUPAC name is 1-oxido-7H-purin-6-one.

Molecular Properties

Compound Name1-oxido-7H-purin-6-one
PubChem CID71438070
Molecular FormulaC5H3N4O2-
Molecular Weight151.11 g/mol
Exact Mass151.03
IUPAC Name1-oxido-7H-purin-6-one
SMILESO=c1c2[nH]cnc2ncn1[O-]
InChIInChI=1S/C5H3N4O2/c10-5-3-4(7-1-6-3)8-2-9(5)11/h1-2H,(H,6,7)/q-1
InChIKeyVPBBNFYMGQSVGH-UHFFFAOYSA-N
XLogP-0.53
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.11
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,7-dihydropurin-6-one
CID 135546991
azane;1,7-dihydropurin-6-one
CID 158320966
bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate
CID 67908400
1,2-diamino-7H-purin-6-one
CID 15628862
7H-purine-6-sulfinate
CID 44538474
2-amino-1-ethyl-7H-purin-6-one
CID 18378033
N-methyl-N-(1-nitroso-6-oxo-7H-purin-2-yl)nitramide
CID 54491719
7-fluoro-1H-imidazo[4,5-b]pyridine
CID 119084499
7-methyl-1H-imidazo[4,5-b]pyridine
CID 3966621
5,7-dimethyl-3H-imidazo[4,5-d]pyridazin-4-one;ethane
CID 145187400
1-hydroxy-N-methyl-7H-purin-6-imine
CID 135546995
7-iodo-1H-purin-6-one
CID 175230449

Frequently Asked Questions

What is the IUPAC name of 1-oxido-7H-purin-6-one?
The IUPAC name of 1-oxido-7H-purin-6-one (CID 71438070) is 1-oxido-7H-purin-6-one.
What is the SMILES notation for 1-oxido-7H-purin-6-one?
The canonical SMILES for 1-oxido-7H-purin-6-one is O=c1c2[nH]cnc2ncn1[O-].
What is the InChIKey of 1-oxido-7H-purin-6-one?
The InChIKey is VPBBNFYMGQSVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N4O2/c10-5-3-4(7-1-6-3)8-2-9(5)11/h1-2H,(H,6,7)/q-1.
What are the key properties of 1-oxido-7H-purin-6-one?
1-oxido-7H-purin-6-one has a molecular weight of 151.11 g/mol, XLogP of -0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-7H-purin-6-one is sourced from PubChem (CID 71438070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).