N,2-dihydroxy-5-[(3-methyl-2,6-dioxopurin-7-yl)methyl]benzeneamine oxide

C13H13N5O5 — CID 163122450

IUPACN,2-dihydroxy-5-[(3-methyl-2,6-dioxopurin-7-yl)methyl]benzeneamine oxide
SMILESCn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccc(O)c([NH+]([O-])O)c1
InChIInChI=1S/C13H13N5O5/c1-16-11-10(12(20)15-13(16)21)17(6-14-11)5-7-2-3-9(19)8(4-7)18(22)23/h2-4,6,18-19,22H,5H2,1H3,(H,15,20,21)
InChIKeyBZJKCXNNXYRGOJ-UHFFFAOYSA-N
MW319.28 g/mol
LogP-1.42
Rot. Bonds3

About N,2-dihydroxy-5-[(3-methyl-2,6-dioxopurin-7-yl)methyl]benzeneamine oxide

N,2-dihydroxy-5-[(3-methyl-2,6-dioxopurin-7-yl)methyl]benzeneamine oxide (PubChem CID 163122450) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is N,2-dihydroxy-5-[(3-methyl-2,6-dioxopurin-7-yl)methyl]benzeneamine oxide.

Molecular Properties

Compound NameN,2-dihydroxy-5-[(3-methyl-2,6-dioxopurin-7-yl)methyl]benzeneamine oxide
PubChem CID163122450
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC NameN,2-dihydroxy-5-[(3-methyl-2,6-dioxopurin-7-yl)methyl]benzeneamine oxide
SMILESCn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccc(O)c([NH+]([O-])O)c1
InChIInChI=1S/C13H13N5O5/c1-16-11-10(12(20)15-13(16)21)17(6-14-11)5-7-2-3-9(19)8(4-7)18(22)23/h2-4,6,18-19,22H,5H2,1H3,(H,15,20,21)
InChIKeyBZJKCXNNXYRGOJ-UHFFFAOYSA-N
XLogP-1.42
TPSA140.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 154323875
2-(3-methyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 7304333
(3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate
CID 102157464
7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione
CID 160857358
sodium;3,7-dimethylpurine-2,6-dione;acetate
CID 23689356
sodium;3,7-dimethylpurine-2,6-dione;2-hydroxybenzoate
CID 23718448
3-methyl-7-(5-phenoxypentyl)purine-2,6-dione
CID 54276959
3,7-dimethylpurine-2,6-dione;4-hydroxy-3-methoxybenzoic acid;dihydrate
CID 139199479
7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione
CID 161224222
3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate
CID 87299220
3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione
CID 4290994
3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride
CID 126460105

Frequently Asked Questions

What is the IUPAC name of N,2-dihydroxy-5-[(3-methyl-2,6-dioxopurin-7-yl)methyl]benzeneamine oxide?
The IUPAC name of N,2-dihydroxy-5-[(3-methyl-2,6-dioxopurin-7-yl)methyl]benzeneamine oxide (CID 163122450) is N,2-dihydroxy-5-[(3-methyl-2,6-dioxopurin-7-yl)methyl]benzeneamine oxide.
What is the SMILES notation for N,2-dihydroxy-5-[(3-methyl-2,6-dioxopurin-7-yl)methyl]benzeneamine oxide?
The canonical SMILES for N,2-dihydroxy-5-[(3-methyl-2,6-dioxopurin-7-yl)methyl]benzeneamine oxide is Cn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccc(O)c([NH+]([O-])O)c1.
What is the InChIKey of N,2-dihydroxy-5-[(3-methyl-2,6-dioxopurin-7-yl)methyl]benzeneamine oxide?
The InChIKey is BZJKCXNNXYRGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5/c1-16-11-10(12(20)15-13(16)21)17(6-14-11)5-7-2-3-9(19)8(4-7)18(22)23/h2-4,6,18-19,22H,5H2,1H3,(H,15,20,21).
What are the key properties of N,2-dihydroxy-5-[(3-methyl-2,6-dioxopurin-7-yl)methyl]benzeneamine oxide?
N,2-dihydroxy-5-[(3-methyl-2,6-dioxopurin-7-yl)methyl]benzeneamine oxide has a molecular weight of 319.28 g/mol, XLogP of -1.42, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dihydroxy-5-[(3-methyl-2,6-dioxopurin-7-yl)methyl]benzeneamine oxide is sourced from PubChem (CID 163122450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).