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4-amino-1H-imidazole-5-carboxamide;5-carbamoyl-1H-imidazole-4-diazonium;hydron;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

C14H17N15O4+2 — CID 158103922

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-amino-1H-imidazole-5-carboxamide;5-carbamoyl-1H-imidazole-4-diazonium;hydron;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESCn1nnc2c(C(N)=O)ncn2c1=O.N#[N+]c1nc[nH]c1C(N)=O.NC(=O)c1[nH]cnc1N.[H+]
InChIInChI=1S/C6H6N6O2.C4H3N5O.C4H6N4O/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11;5-3(10)2-4(9-6)8-1-7-2;5-3-2(4(6)9)7-1-8-3/h2H,1H3,(H2,7,13);1H,(H2-,5,7,8,10);1H,5H2,(H2,6,9)(H,7,8)/p+2
InChIKeyFPPJAZLFVSZBSW-UHFFFAOYSA-P
MW459.39 g/mol
LogP-2.88
Rot. Bonds3

About 4-amino-1H-imidazole-5-carboxamide;5-carbamoyl-1H-imidazole-4-diazonium;hydron;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

4-amino-1H-imidazole-5-carboxamide;5-carbamoyl-1H-imidazole-4-diazonium;hydron;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (PubChem CID 158103922) has the molecular formula C14H17N15O4+2 and a molecular weight of 459.39 g/mol. Its IUPAC name is 4-amino-1H-imidazole-5-carboxamide;5-carbamoyl-1H-imidazole-4-diazonium;hydron;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.

Molecular Properties

Compound Name4-amino-1H-imidazole-5-carboxamide;5-carbamoyl-1H-imidazole-4-diazonium;hydron;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
PubChem CID158103922
Molecular FormulaC14H17N15O4+2
Molecular Weight459.39 g/mol
Exact Mass459.16
IUPAC Name4-amino-1H-imidazole-5-carboxamide;5-carbamoyl-1H-imidazole-4-diazonium;hydron;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESCn1nnc2c(C(N)=O)ncn2c1=O.N#[N+]c1nc[nH]c1C(N)=O.NC(=O)c1[nH]cnc1N.[H+]
InChIInChI=1S/C6H6N6O2.C4H3N5O.C4H6N4O/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11;5-3(10)2-4(9-6)8-1-7-2;5-3-2(4(6)9)7-1-8-3/h2H,1H3,(H2,7,13);1H,(H2-,5,7,8,10);1H,5H2,(H2,6,9)(H,7,8)/p+2
InChIKeyFPPJAZLFVSZBSW-UHFFFAOYSA-P
XLogP-2.88
TPSA305.88 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500459.39
LogP ≤ 5-2.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1H-imidazole-5-carboxamide;5-carbamoyl-1H-imidazole-4-diazonium;hydron;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The IUPAC name of 4-amino-1H-imidazole-5-carboxamide;5-carbamoyl-1H-imidazole-4-diazonium;hydron;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (CID 158103922) is 4-amino-1H-imidazole-5-carboxamide;5-carbamoyl-1H-imidazole-4-diazonium;hydron;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.
What is the SMILES notation for 4-amino-1H-imidazole-5-carboxamide;5-carbamoyl-1H-imidazole-4-diazonium;hydron;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The canonical SMILES for 4-amino-1H-imidazole-5-carboxamide;5-carbamoyl-1H-imidazole-4-diazonium;hydron;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is Cn1nnc2c(C(N)=O)ncn2c1=O.N#[N+]c1nc[nH]c1C(N)=O.NC(=O)c1[nH]cnc1N.[H+].
What is the InChIKey of 4-amino-1H-imidazole-5-carboxamide;5-carbamoyl-1H-imidazole-4-diazonium;hydron;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The InChIKey is FPPJAZLFVSZBSW-UHFFFAOYSA-P. The full InChI is InChI=1S/C6H6N6O2.C4H3N5O.C4H6N4O/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11;5-3(10)2-4(9-6)8-1-7-2;5-3-2(4(6)9)7-1-8-3/h2H,1H3,(H2,7,13);1H,(H2-,5,7,8,10);1H,5H2,(H2,6,9)(H,7,8)/p+2.
What are the key properties of 4-amino-1H-imidazole-5-carboxamide;5-carbamoyl-1H-imidazole-4-diazonium;hydron;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
4-amino-1H-imidazole-5-carboxamide;5-carbamoyl-1H-imidazole-4-diazonium;hydron;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide has a molecular weight of 459.39 g/mol, XLogP of -2.88, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1H-imidazole-5-carboxamide;5-carbamoyl-1H-imidazole-4-diazonium;hydron;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is sourced from PubChem (CID 158103922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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