2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one

C12H10N6O3 — CID 174760334

IUPAC2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one
SMILESNc1nc2nc[nH]c2c(=O)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N6O3/c13-12-16-10-9(14-6-15-10)11(19)17(12)5-7-1-3-8(4-2-7)18(20)21/h1-4,6H,5H2,(H2,13,16)(H,14,15)
InChIKeyLDXALILMPJXMHQ-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.66
Rot. Bonds3

About 2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one

2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one (PubChem CID 174760334) has the molecular formula C12H10N6O3 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one.

Molecular Properties

Compound Name2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one
PubChem CID174760334
Molecular FormulaC12H10N6O3
Molecular Weight286.25 g/mol
Exact Mass286.08
IUPAC Name2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one
SMILESNc1nc2nc[nH]c2c(=O)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N6O3/c13-12-16-10-9(14-6-15-10)11(19)17(12)5-7-1-3-8(4-2-7)18(20)21/h1-4,6H,5H2,(H2,13,16)(H,14,15)
InChIKeyLDXALILMPJXMHQ-UHFFFAOYSA-N
XLogP0.66
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.66
H-Bond Donors ≤ 52
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

2-amino-1-ethyl-7H-purin-6-one
CID 18378033
3-[(4-nitrophenyl)methyl]-7H-purin-6-one
CID 15741988
bis(2-amino-1-hydroxy-7H-purin-6-one);hydrate
CID 67908400
2-amino-1-(2-piperidin-1-ylethyl)-7H-purin-6-one
CID 118455615
1,2-diamino-7H-purin-6-one
CID 15628862
2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine
CID 158097191
2-amino-1-(2-phenylpropyl)-7H-purin-6-one;hydrochloride
CID 126666255
2-amino-1-[[1-(hydroxymethyl)cyclopropyl]methyl]-7H-purin-6-one
CID 70210832
2-amino-1-ethoxy-7H-purin-6-one
CID 174590702
2-amino-1-benzyl-7H-purin-6-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 69294320
1-(2-amino-6-oxo-7H-purin-1-yl)propan-2-yloxymethylphosphonic acid
CID 18406123
2-amino-1-benzylsulfanyl-7H-purin-6-one
CID 21115330

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one?
The IUPAC name of 2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one (CID 174760334) is 2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one.
What is the SMILES notation for 2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one?
The canonical SMILES for 2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one is Nc1nc2nc[nH]c2c(=O)n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one?
The InChIKey is LDXALILMPJXMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O3/c13-12-16-10-9(14-6-15-10)11(19)17(12)5-7-1-3-8(4-2-7)18(20)21/h1-4,6H,5H2,(H2,13,16)(H,14,15).
What are the key properties of 2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one?
2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one has a molecular weight of 286.25 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one is sourced from PubChem (CID 174760334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).