azane;6-benzyl-7H-purin-2-amine;nitric acid

C12H15N7O3 — CID 174901949

IUPACazane;6-benzyl-7H-purin-2-amine;nitric acid
SMILESN.Nc1nc(Cc2ccccc2)c2[nH]cnc2n1.O=[N+]([O-])O
InChIInChI=1S/C12H11N5.HNO3.H3N/c13-12-16-9(6-8-4-2-1-3-5-8)10-11(17-12)15-7-14-10;2-1(3)4;/h1-5,7H,6H2,(H3,13,14,15,16,17);(H,2,3,4);1H3
InChIKeyMGRKOTMWXAHIEB-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.34
Rot. Bonds2

About azane;6-benzyl-7H-purin-2-amine;nitric acid

azane;6-benzyl-7H-purin-2-amine;nitric acid (PubChem CID 174901949) has the molecular formula C12H15N7O3 and a molecular weight of 305.30 g/mol. Its IUPAC name is azane;6-benzyl-7H-purin-2-amine;nitric acid.

Molecular Properties

Compound Nameazane;6-benzyl-7H-purin-2-amine;nitric acid
PubChem CID174901949
Molecular FormulaC12H15N7O3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Nameazane;6-benzyl-7H-purin-2-amine;nitric acid
SMILESN.Nc1nc(Cc2ccccc2)c2[nH]cnc2n1.O=[N+]([O-])O
InChIInChI=1S/C12H11N5.HNO3.H3N/c13-12-16-9(6-8-4-2-1-3-5-8)10-11(17-12)15-7-14-10;2-1(3)4;/h1-5,7H,6H2,(H3,13,14,15,16,17);(H,2,3,4);1H3
InChIKeyMGRKOTMWXAHIEB-UHFFFAOYSA-N
XLogP1.34
TPSA178.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.34
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of azane;6-benzyl-7H-purin-2-amine;nitric acid?
The IUPAC name of azane;6-benzyl-7H-purin-2-amine;nitric acid (CID 174901949) is azane;6-benzyl-7H-purin-2-amine;nitric acid.
What is the SMILES notation for azane;6-benzyl-7H-purin-2-amine;nitric acid?
The canonical SMILES for azane;6-benzyl-7H-purin-2-amine;nitric acid is N.Nc1nc(Cc2ccccc2)c2[nH]cnc2n1.O=[N+]([O-])O.
What is the InChIKey of azane;6-benzyl-7H-purin-2-amine;nitric acid?
The InChIKey is MGRKOTMWXAHIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5.HNO3.H3N/c13-12-16-9(6-8-4-2-1-3-5-8)10-11(17-12)15-7-14-10;2-1(3)4;/h1-5,7H,6H2,(H3,13,14,15,16,17);(H,2,3,4);1H3.
What are the key properties of azane;6-benzyl-7H-purin-2-amine;nitric acid?
azane;6-benzyl-7H-purin-2-amine;nitric acid has a molecular weight of 305.30 g/mol, XLogP of 1.34, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;6-benzyl-7H-purin-2-amine;nitric acid is sourced from PubChem (CID 174901949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).