1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone

C9H14N2O5 — CID 10751916

IUPAC1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone
SMILESCC(=O)c1ncc([C@H](O)[C@@H](O)[C@H](O)CO)[nH]1
InChIInChI=1S/C9H14N2O5/c1-4(13)9-10-2-5(11-9)7(15)8(16)6(14)3-12/h2,6-8,12,14-16H,3H2,1H3,(H,10,11)/t6-,7+,8+/m1/s1
InChIKeyCQSIXFHVGKMLGQ-CSMHCCOUSA-N
MW230.22 g/mol
LogP-1.64
Rot. Bonds5

About 1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone

1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone (PubChem CID 10751916) has the molecular formula C9H14N2O5 and a molecular weight of 230.22 g/mol. Its IUPAC name is 1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone
PubChem CID10751916
Molecular FormulaC9H14N2O5
Molecular Weight230.22 g/mol
Exact Mass230.09
IUPAC Name1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone
SMILESCC(=O)c1ncc([C@H](O)[C@@H](O)[C@H](O)CO)[nH]1
InChIInChI=1S/C9H14N2O5/c1-4(13)9-10-2-5(11-9)7(15)8(16)6(14)3-12/h2,6-8,12,14-16H,3H2,1H3,(H,10,11)/t6-,7+,8+/m1/s1
InChIKeyCQSIXFHVGKMLGQ-CSMHCCOUSA-N
XLogP-1.64
TPSA126.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[(1R,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone
CID 10633205
N-[(E)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]acetamide
CID 135950192
ethyl N-[(Z)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]carbamate
CID 135797433
N-[(Z)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethylideneamino]pyridine-4-carboxamide
CID 135797438
(1R,2S,3R)-1-(2-amino-1H-imidazol-5-yl)butane-1,2,3,4-tetrol
CID 165344017
1-[5-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-thiazol-2-yl]ethanone
CID 15469037
1-[2-(2-methyl-1,3-thiazol-4-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol
CID 74420654
1-[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1H-imidazol-5-yl]butane-1,2,4-triol
CID 143775418
(1R,2S,3R)-1-[2-(1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrate
CID 135928050
1-[5-(1,2,3,4-tetrahydroxybutyl)pyrazin-2-yl]butane-1,2,3,4-tetrol
CID 11956719
(1R,2S,3R)-1-[2-(5-methyl-4-nitro-1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrochloride
CID 135998761
(2R,3S,4R)-4-[2-[(E)-C-methyl-N-trityloxycarbonimidoyl]-1H-imidazol-5-yl]-4-nitrosobutane-1,2,3-triol
CID 136638431

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone?
The IUPAC name of 1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone (CID 10751916) is 1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone?
The canonical SMILES for 1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone is CC(=O)c1ncc([C@H](O)[C@@H](O)[C@H](O)CO)[nH]1.
What is the InChIKey of 1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone?
The InChIKey is CQSIXFHVGKMLGQ-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H14N2O5/c1-4(13)9-10-2-5(11-9)7(15)8(16)6(14)3-12/h2,6-8,12,14-16H,3H2,1H3,(H,10,11)/t6-,7+,8+/m1/s1.
What are the key properties of 1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone?
1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone has a molecular weight of 230.22 g/mol, XLogP of -1.64, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone is sourced from PubChem (CID 10751916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).