1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-ethynylimidazole-4-carbonitrile

C11H11N3O3Se — CID 155548995

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-ethynylimidazole-4-carbonitrile
SMILESC#Cc1c(C#N)ncn1[C@@H]1[Se][C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H11N3O3Se/c1-2-7-6(3-12)13-5-14(7)11-10(17)9(16)8(4-15)18-11/h1,5,8-11,15-17H,4H2/t8-,9-,10-,11-/m1/s1
InChIKeyKCROUQJQEKKNCY-GWOFURMSSA-N
MW312.19 g/mol
LogP-1.54
Rot. Bonds2

About 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-ethynylimidazole-4-carbonitrile

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-ethynylimidazole-4-carbonitrile (PubChem CID 155548995) has the molecular formula C11H11N3O3Se and a molecular weight of 312.19 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-ethynylimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-ethynylimidazole-4-carbonitrile
PubChem CID155548995
Molecular FormulaC11H11N3O3Se
Molecular Weight312.19 g/mol
Exact Mass313.00
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-ethynylimidazole-4-carbonitrile
SMILESC#Cc1c(C#N)ncn1[C@@H]1[Se][C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H11N3O3Se/c1-2-7-6(3-12)13-5-14(7)11-10(17)9(16)8(4-15)18-11/h1,5,8-11,15-17H,4H2/t8-,9-,10-,11-/m1/s1
InChIKeyKCROUQJQEKKNCY-GWOFURMSSA-N
XLogP-1.54
TPSA102.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-ethynylimidazole-4-carbonitrile?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-ethynylimidazole-4-carbonitrile (CID 155548995) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-ethynylimidazole-4-carbonitrile.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-ethynylimidazole-4-carbonitrile?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-ethynylimidazole-4-carbonitrile is C#Cc1c(C#N)ncn1[C@@H]1[Se][C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-ethynylimidazole-4-carbonitrile?
The InChIKey is KCROUQJQEKKNCY-GWOFURMSSA-N. The full InChI is InChI=1S/C11H11N3O3Se/c1-2-7-6(3-12)13-5-14(7)11-10(17)9(16)8(4-15)18-11/h1,5,8-11,15-17H,4H2/t8-,9-,10-,11-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-ethynylimidazole-4-carbonitrile?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-ethynylimidazole-4-carbonitrile has a molecular weight of 312.19 g/mol, XLogP of -1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)selenolan-2-yl]-5-ethynylimidazole-4-carbonitrile is sourced from PubChem (CID 155548995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).