1-[5-amino-1-[5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazol-4-yl]ethanone

C17H22N4O4 — CID 58852893

IUPAC1-[5-amino-1-[5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazol-4-yl]ethanone
SMILESCC(=O)c1ncn(C2OC(CNCc3ccccc3)C(O)C2O)c1N
InChIInChI=1S/C17H22N4O4/c1-10(22)13-16(18)21(9-20-13)17-15(24)14(23)12(25-17)8-19-7-11-5-3-2-4-6-11/h2-6,9,12,14-15,17,19,23-24H,7-8,18H2,1H3
InChIKeyBGDPFBYBXVTARO-UHFFFAOYSA-N
MW346.39 g/mol
LogP0.08
Rot. Bonds6

About 1-[5-amino-1-[5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazol-4-yl]ethanone

1-[5-amino-1-[5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazol-4-yl]ethanone (PubChem CID 58852893) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[5-amino-1-[5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-amino-1-[5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazol-4-yl]ethanone
PubChem CID58852893
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name1-[5-amino-1-[5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazol-4-yl]ethanone
SMILESCC(=O)c1ncn(C2OC(CNCc3ccccc3)C(O)C2O)c1N
InChIInChI=1S/C17H22N4O4/c1-10(22)13-16(18)21(9-20-13)17-15(24)14(23)12(25-17)8-19-7-11-5-3-2-4-6-11/h2-6,9,12,14-15,17,19,23-24H,7-8,18H2,1H3
InChIKeyBGDPFBYBXVTARO-UHFFFAOYSA-N
XLogP0.08
TPSA122.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide
CID 18662789
5-amino-N-benzyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbothioamide
CID 131883924
5-amino-1-[(2R,3R,4R,5R)-5-[(benzylamino)methyl]-3,4-bis[(Z)-octadec-9-enoxy]oxolan-2-yl]imidazole-4-carboxamide
CID 69230118
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](4,5-13C2,315N)imidazole-4-carboxamide
CID 139026028
[(2R,3S,4R,5R)-5-[5-amino-4-[2-[(4-nitrophenyl)methylamino]acetyl]imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163755066
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide
CID 44601593
5-amino-N-(3-aminophenyl)-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
CID 89064942
1-[[(2R,4S,5R)-5-[4-acetyl-5-(propan-2-ylideneamino)imidazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea
CID 89467797
2-[[5-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]amino]butanedioic acid
CID 90143474
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-phenylbut-1-ynyl)imidazole-4-carboxamide
CID 46876966
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N-piperidin-1-ylimidazole-4-carboxamide
CID 57024768
1-[5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carbonyl]pyrrolidine-2,5-dione
CID 175676815

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-1-[5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazol-4-yl]ethanone?
The IUPAC name of 1-[5-amino-1-[5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazol-4-yl]ethanone (CID 58852893) is 1-[5-amino-1-[5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-amino-1-[5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazol-4-yl]ethanone?
The canonical SMILES for 1-[5-amino-1-[5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazol-4-yl]ethanone is CC(=O)c1ncn(C2OC(CNCc3ccccc3)C(O)C2O)c1N.
What is the InChIKey of 1-[5-amino-1-[5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazol-4-yl]ethanone?
The InChIKey is BGDPFBYBXVTARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-10(22)13-16(18)21(9-20-13)17-15(24)14(23)12(25-17)8-19-7-11-5-3-2-4-6-11/h2-6,9,12,14-15,17,19,23-24H,7-8,18H2,1H3.
What are the key properties of 1-[5-amino-1-[5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazol-4-yl]ethanone?
1-[5-amino-1-[5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazol-4-yl]ethanone has a molecular weight of 346.39 g/mol, XLogP of 0.08, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1-[5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazol-4-yl]ethanone is sourced from PubChem (CID 58852893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).