5-(benzoylcarbamothioylamino)-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide

C17H19N5O6S — CID 3004412

IUPAC5-(benzoylcarbamothioylamino)-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
SMILESNC(=O)c1ncn(C2OC(CO)C(O)C2O)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C17H19N5O6S/c18-13(26)10-14(20-17(29)21-15(27)8-4-2-1-3-5-8)22(7-19-10)16-12(25)11(24)9(6-23)28-16/h1-5,7,9,11-12,16,23-25H,6H2,(H2,18,26)(H2,20,21,27,29)
InChIKeyMIUNBHQVJPEDHM-UHFFFAOYSA-N
MW421.44 g/mol
LogP-1.28
Rot. Bonds5

About 5-(benzoylcarbamothioylamino)-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide

5-(benzoylcarbamothioylamino)-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide (PubChem CID 3004412) has the molecular formula C17H19N5O6S and a molecular weight of 421.44 g/mol. Its IUPAC name is 5-(benzoylcarbamothioylamino)-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name5-(benzoylcarbamothioylamino)-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
PubChem CID3004412
Molecular FormulaC17H19N5O6S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name5-(benzoylcarbamothioylamino)-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
SMILESNC(=O)c1ncn(C2OC(CO)C(O)C2O)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C17H19N5O6S/c18-13(26)10-14(20-17(29)21-15(27)8-4-2-1-3-5-8)22(7-19-10)16-12(25)11(24)9(6-23)28-16/h1-5,7,9,11-12,16,23-25H,6H2,(H2,18,26)(H2,20,21,27,29)
InChIKeyMIUNBHQVJPEDHM-UHFFFAOYSA-N
XLogP-1.28
TPSA171.96 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 5-1.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N6-Benzoyladenosine
CID 11728391
7-Benzyl Guanine Monophosphate
CID 135566346
[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136138688
Guanosine, N-(4-butylphenyl)-2'-deoxy-
CID 135537671
5'-O-(benzylcarbamoyl)guanosine
CID 139030472
PET-cGMP
CID 11857870
GP 531
CID 164444
N-[[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1,1,1-trifluoromethanesulfonamide
CID 135567093
1-Benzoyl-9-(5-(hydroxymethyl)tetrahydro-2-furanyl)-2-imino-1,2,3,9-tetrahydro-6H-purin-6-one
CID 369275
3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione
CID 46876162
1-benzoyl-3-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione
CID 46876188
8-Benzylsulfanyl-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one
CID 135447952

Frequently Asked Questions

What is the IUPAC name of 5-(benzoylcarbamothioylamino)-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide?
The IUPAC name of 5-(benzoylcarbamothioylamino)-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide (CID 3004412) is 5-(benzoylcarbamothioylamino)-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 5-(benzoylcarbamothioylamino)-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 5-(benzoylcarbamothioylamino)-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide is NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of 5-(benzoylcarbamothioylamino)-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide?
The InChIKey is MIUNBHQVJPEDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O6S/c18-13(26)10-14(20-17(29)21-15(27)8-4-2-1-3-5-8)22(7-19-10)16-12(25)11(24)9(6-23)28-16/h1-5,7,9,11-12,16,23-25H,6H2,(H2,18,26)(H2,20,21,27,29).
What are the key properties of 5-(benzoylcarbamothioylamino)-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide?
5-(benzoylcarbamothioylamino)-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide has a molecular weight of 421.44 g/mol, XLogP of -1.28, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzoylcarbamothioylamino)-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 3004412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).