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

C10H10N4O4 — CID 3006680

IUPAC1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c1C#N
InChIInChI=1S/C10H10N4O4/c11-1-5-6(2-12)14(4-13-5)10-9(17)8(16)7(3-15)18-10/h4,7-10,15-17H,3H2/t7-,8-,9-,10-/m0/s1
InChIKeyNIHVTHOGMLJXBD-XKNYDFJKSA-N
MW250.21 g/mol
LogP-1.76
Rot. Bonds2

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

1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarbonitrile (PubChem CID 3006680) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarbonitrile
PubChem CID3006680
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c1C#N
InChIInChI=1S/C10H10N4O4/c11-1-5-6(2-12)14(4-13-5)10-9(17)8(16)7(3-15)18-10/h4,7-10,15-17H,3H2/t7-,8-,9-,10-/m0/s1
InChIKeyNIHVTHOGMLJXBD-XKNYDFJKSA-N
XLogP-1.76
TPSA135.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carbonitrile
CID 46876980
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-hydroxyprop-1-ynyl)imidazole-4-carbonitrile
CID 46876936
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-methylpent-1-ynyl)imidazole-4-carbonitrile
CID 54045118
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpurine-6-carbonitrile
CID 134914511
(2R,3R,4S,5R)-2-(4,5-dichloroimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 3012563
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 163978950
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
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 46874991
(2S,3S,4S,5R)-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 3058094
1-[(1R,2R)-2-hydroxycyclohexyl]imidazole-4,5-dicarbonitrile
CID 102732433

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarbonitrile (CID 3006680) is 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarbonitrile is N#Cc1ncn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c1C#N.
What is the InChIKey of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarbonitrile?
The InChIKey is NIHVTHOGMLJXBD-XKNYDFJKSA-N. The full InChI is InChI=1S/C10H10N4O4/c11-1-5-6(2-12)14(4-13-5)10-9(17)8(16)7(3-15)18-10/h4,7-10,15-17H,3H2/t7-,8-,9-,10-/m0/s1.
What are the key properties of 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarbonitrile?
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarbonitrile has a molecular weight of 250.21 g/mol, XLogP of -1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 3006680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).