4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide

C16H20N4O5 — CID 7230651

IUPAC4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide
SMILESNc1nc([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[nH]c1C(=O)NCc1ccccc1
InChIInChI=1S/C16H20N4O5/c17-14-10(16(24)18-6-8-4-2-1-3-5-8)19-15(20-14)13-12(23)11(22)9(7-21)25-13/h1-5,9,11-13,21-23H,6-7,17H2,(H,18,24)(H,19,20)/t9-,11+,12-,13+/m0/s1
InChIKeySWLCRSGCAIHELB-ZBAXXZLZSA-N
MW348.36 g/mol
LogP-0.92
Rot. Bonds5

About 4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide

4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide (PubChem CID 7230651) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide
PubChem CID7230651
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide
SMILESNc1nc([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[nH]c1C(=O)NCc1ccccc1
InChIInChI=1S/C16H20N4O5/c17-14-10(16(24)18-6-8-4-2-1-3-5-8)19-15(20-14)13-12(23)11(22)9(7-21)25-13/h1-5,9,11-13,21-23H,6-7,17H2,(H,18,24)(H,19,20)/t9-,11+,12-,13+/m0/s1
InChIKeySWLCRSGCAIHELB-ZBAXXZLZSA-N
XLogP-0.92
TPSA153.72 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.36
LogP ≤ 5-0.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide?
The IUPAC name of 4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide (CID 7230651) is 4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide is Nc1nc([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)[nH]c1C(=O)NCc1ccccc1.
What is the InChIKey of 4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide?
The InChIKey is SWLCRSGCAIHELB-ZBAXXZLZSA-N. The full InChI is InChI=1S/C16H20N4O5/c17-14-10(16(24)18-6-8-4-2-1-3-5-8)19-15(20-14)13-12(23)11(22)9(7-21)25-13/h1-5,9,11-13,21-23H,6-7,17H2,(H,18,24)(H,19,20)/t9-,11+,12-,13+/m0/s1.
What are the key properties of 4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide?
4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide has a molecular weight of 348.36 g/mol, XLogP of -0.92, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-benzyl-2-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 7230651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).