1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide

C19H21N3O5 — CID 46876966

IUPAC1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide
SMILESNC(=O)c1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CCCc1ccccc1
InChIInChI=1S/C19H21N3O5/c20-18(26)15-13(9-5-4-8-12-6-2-1-3-7-12)22(11-21-15)19-17(25)16(24)14(10-23)27-19/h1-3,6-7,11,14,16-17,19,23-25H,4,8,10H2,(H2,20,26)/t14-,16-,17-,19?/m1/s1
InChIKeyZYEFYNLWZFMIFX-BSPZJRRFSA-N
MW371.39 g/mol
LogP-0.42
Rot. Bonds5

About 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide (PubChem CID 46876966) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide
PubChem CID46876966
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide
SMILESNC(=O)c1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CCCc1ccccc1
InChIInChI=1S/C19H21N3O5/c20-18(26)15-13(9-5-4-8-12-6-2-1-3-7-12)22(11-21-15)19-17(25)16(24)14(10-23)27-19/h1-3,6-7,11,14,16-17,19,23-25H,4,8,10H2,(H2,20,26)/t14-,16-,17-,19?/m1/s1
InChIKeyZYEFYNLWZFMIFX-BSPZJRRFSA-N
XLogP-0.42
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-hydroxypent-1-ynyl)imidazole-4-carboxamide
CID 67922444
5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
CID 57276390
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 11694639
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 87527740
1-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 88932461
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 163978950
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](4,5-13C2,315N)imidazole-4-carboxamide
CID 139026028
bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate
CID 21140713
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(2-phenylethynyl)pyrazole-3-carboxamide
CID 24754989
5-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbothioamide
CID 131883924
(3R,4S,5R)-2-[6-amino-2-(2-phenylethylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10201176
[(2R,3S,4R,5R)-5-(4-carbamoyl-5-hydroxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3R)-2-amino-3-phenylmethoxybutanoate
CID 159814452

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide (CID 46876966) is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide is NC(=O)c1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CCCc1ccccc1.
What is the InChIKey of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide?
The InChIKey is ZYEFYNLWZFMIFX-BSPZJRRFSA-N. The full InChI is InChI=1S/C19H21N3O5/c20-18(26)15-13(9-5-4-8-12-6-2-1-3-7-12)22(11-21-15)19-17(25)16(24)14(10-23)27-19/h1-3,6-7,11,14,16-17,19,23-25H,4,8,10H2,(H2,20,26)/t14-,16-,17-,19?/m1/s1.
What are the key properties of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide?
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide has a molecular weight of 371.39 g/mol, XLogP of -0.42, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide is sourced from PubChem (CID 46876966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).