4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;2-(3-methylphenyl)-1,7-dihydropurin-6-one;molecular iodine;triiodide;hydroiodide

C55H47Cl4I6N22O4- — CID 161473121

IUPAC4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;2-(3-methylphenyl)-1,7-dihydropurin-6-one;molecular iodine;triiodide;hydroiodide
SMILESC.Cc1cccc(-c2nc3nc[nH]c3c(=O)[nH]2)c1.Clc1cccc(-c2nc(Cl)c3[nH]cnc3n2)c1.Clc1cccc(-c2nc(Nc3ccncc3)c3[nH]cnc3n2)c1.I.II.I[I-]I.NC(=O)c1[nH]cnc1N.NC(=O)c1[nH]cnc1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H11ClN6.C12H10N4O.C11H6Cl2N4.C11H9ClN4O2.C4H6N4O.CH4.I3.I2.HI/c17-11-3-1-2-10(8-11)14-22-15-13(19-9-20-15)16(23-14)21-12-4-6-18-7-5-12;1-7-3-2-4-8(5-7)10-15-11-9(12(17)16-10)13-6-14-11;12-7-3-1-2-6(4-7)10-16-9(13)8-11(17-10)15-5-14-8;12-7-3-1-2-6(4-7)11(18)16-10-8(9(13)17)14-5-15-10;5-3-2(4(6)9)7-1-8-3;;1-3-2;1-2;/h1-9H,(H2,18,19,20,21,22,23);2-6H,1H3,(H2,13,14,15,16,17);1-5H,(H,14,15,16,17);1-5H,(H2,13,17)(H,14,15)(H,16,18);1H,5H2,(H2,6,9)(H,7,8);1H4;;;1H/q;;;;;;-1;;
InChIKeyUIFCUWMXAAZHFZ-UHFFFAOYSA-N
MW1983.37 g/mol
LogP11.07
Rot. Bonds9

About 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;2-(3-methylphenyl)-1,7-dihydropurin-6-one;molecular iodine;triiodide;hydroiodide

4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;2-(3-methylphenyl)-1,7-dihydropurin-6-one;molecular iodine;triiodide;hydroiodide (PubChem CID 161473121) has the molecular formula C55H47Cl4I6N22O4- and a molecular weight of 1983.37 g/mol. Its IUPAC name is 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;2-(3-methylphenyl)-1,7-dihydropurin-6-one;molecular iodine;triiodide;hydroiodide.

Molecular Properties

Compound Name4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;2-(3-methylphenyl)-1,7-dihydropurin-6-one;molecular iodine;triiodide;hydroiodide
PubChem CID161473121
Molecular FormulaC55H47Cl4I6N22O4-
Molecular Weight1983.37 g/mol
Exact Mass1980.72
IUPAC Name4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;2-(3-methylphenyl)-1,7-dihydropurin-6-one;molecular iodine;triiodide;hydroiodide
SMILESC.Cc1cccc(-c2nc3nc[nH]c3c(=O)[nH]2)c1.Clc1cccc(-c2nc(Cl)c3[nH]cnc3n2)c1.Clc1cccc(-c2nc(Nc3ccncc3)c3[nH]cnc3n2)c1.I.II.I[I-]I.NC(=O)c1[nH]cnc1N.NC(=O)c1[nH]cnc1NC(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H11ClN6.C12H10N4O.C11H6Cl2N4.C11H9ClN4O2.C4H6N4O.CH4.I3.I2.HI/c17-11-3-1-2-10(8-11)14-22-15-13(19-9-20-15)16(23-14)21-12-4-6-18-7-5-12;1-7-3-2-4-8(5-7)10-15-11-9(12(17)16-10)13-6-14-11;12-7-3-1-2-6(4-7)10-16-9(13)8-11(17-10)15-5-14-8;12-7-3-1-2-6(4-7)11(18)16-10-8(9(13)17)14-5-15-10;5-3-2(4(6)9)7-1-8-3;;1-3-2;1-2;/h1-9H,(H2,18,19,20,21,22,23);2-6H,1H3,(H2,13,14,15,16,17);1-5H,(H,14,15,16,17);1-5H,(H2,13,17)(H,14,15)(H,16,18);1H,5H2,(H2,6,9)(H,7,8);1H4;;;1H/q;;;;;;-1;;
InChIKeyUIFCUWMXAAZHFZ-UHFFFAOYSA-N
XLogP11.07
TPSA406.93 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001983.37
LogP ≤ 511.07
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;2-(3-methylphenyl)-1,7-dihydropurin-6-one;molecular iodine;triiodide;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;2-(3-methylphenyl)-1,7-dihydropurin-6-one;molecular iodine;triiodide;hydroiodide?
The IUPAC name of 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;2-(3-methylphenyl)-1,7-dihydropurin-6-one;molecular iodine;triiodide;hydroiodide (CID 161473121) is 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;2-(3-methylphenyl)-1,7-dihydropurin-6-one;molecular iodine;triiodide;hydroiodide.
What is the SMILES notation for 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;2-(3-methylphenyl)-1,7-dihydropurin-6-one;molecular iodine;triiodide;hydroiodide?
The canonical SMILES for 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;2-(3-methylphenyl)-1,7-dihydropurin-6-one;molecular iodine;triiodide;hydroiodide is C.Cc1cccc(-c2nc3nc[nH]c3c(=O)[nH]2)c1.Clc1cccc(-c2nc(Cl)c3[nH]cnc3n2)c1.Clc1cccc(-c2nc(Nc3ccncc3)c3[nH]cnc3n2)c1.I.II.I[I-]I.NC(=O)c1[nH]cnc1N.NC(=O)c1[nH]cnc1NC(=O)c1cccc(Cl)c1.
What is the InChIKey of 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;2-(3-methylphenyl)-1,7-dihydropurin-6-one;molecular iodine;triiodide;hydroiodide?
The InChIKey is UIFCUWMXAAZHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6.C12H10N4O.C11H6Cl2N4.C11H9ClN4O2.C4H6N4O.CH4.I3.I2.HI/c17-11-3-1-2-10(8-11)14-22-15-13(19-9-20-15)16(23-14)21-12-4-6-18-7-5-12;1-7-3-2-4-8(5-7)10-15-11-9(12(17)16-10)13-6-14-11;12-7-3-1-2-6(4-7)10-16-9(13)8-11(17-10)15-5-14-8;12-7-3-1-2-6(4-7)11(18)16-10-8(9(13)17)14-5-15-10;5-3-2(4(6)9)7-1-8-3;;1-3-2;1-2;/h1-9H,(H2,18,19,20,21,22,23);2-6H,1H3,(H2,13,14,15,16,17);1-5H,(H,14,15,16,17);1-5H,(H2,13,17)(H,14,15)(H,16,18);1H,5H2,(H2,6,9)(H,7,8);1H4;;;1H/q;;;;;;-1;;.
What are the key properties of 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;2-(3-methylphenyl)-1,7-dihydropurin-6-one;molecular iodine;triiodide;hydroiodide?
4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;2-(3-methylphenyl)-1,7-dihydropurin-6-one;molecular iodine;triiodide;hydroiodide has a molecular weight of 1983.37 g/mol, XLogP of 11.07, 9 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1H-imidazole-5-carboxamide;4-[(3-chlorobenzoyl)amino]-1H-imidazole-5-carboxamide;6-chloro-2-(3-chlorophenyl)-7H-purine;2-(3-chlorophenyl)-N-pyridin-4-yl-7H-purin-6-amine;methane;2-(3-methylphenyl)-1,7-dihydropurin-6-one;molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 161473121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).