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

C12H13N3O5 — CID 46876936

IUPAC1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-hydroxyprop-1-ynyl)imidazole-4-carbonitrile
SMILESN#Cc1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CCO
InChIInChI=1S/C12H13N3O5/c13-4-7-8(2-1-3-16)15(6-14-7)12-11(19)10(18)9(5-17)20-12/h6,9-12,16-19H,3,5H2/t9-,10-,11-,12?/m1/s1
InChIKeyIIBJJJLIGRJZMF-KBIHSYGRSA-N
MW279.25 g/mol
LogP-2.29
Rot. Bonds2

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

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-hydroxyprop-1-ynyl)imidazole-4-carbonitrile (PubChem CID 46876936) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-hydroxyprop-1-ynyl)imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-hydroxyprop-1-ynyl)imidazole-4-carbonitrile
PubChem CID46876936
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-hydroxyprop-1-ynyl)imidazole-4-carbonitrile
SMILESN#Cc1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CCO
InChIInChI=1S/C12H13N3O5/c13-4-7-8(2-1-3-16)15(6-14-7)12-11(19)10(18)9(5-17)20-12/h6,9-12,16-19H,3,5H2/t9-,10-,11-,12?/m1/s1
InChIKeyIIBJJJLIGRJZMF-KBIHSYGRSA-N
XLogP-2.29
TPSA131.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 5-2.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarbonitrile
CID 3006680
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carbonitrile
CID 46876980
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
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 87527740
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 11694639
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
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-hydroxypent-1-ynyl)imidazole-4-carboxamide
CID 67922444
(2R,3R,4S,5R)-2-(4,5-dichloroimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 3012563
5-(3,4-dihydroxybut-1-ynyl)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
CID 57276390
4-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 46874991

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-hydroxyprop-1-ynyl)imidazole-4-carbonitrile?
The IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-hydroxyprop-1-ynyl)imidazole-4-carbonitrile (CID 46876936) is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-hydroxyprop-1-ynyl)imidazole-4-carbonitrile.
What is the SMILES notation for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-hydroxyprop-1-ynyl)imidazole-4-carbonitrile?
The canonical SMILES for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-hydroxyprop-1-ynyl)imidazole-4-carbonitrile is N#Cc1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#CCO.
What is the InChIKey of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-hydroxyprop-1-ynyl)imidazole-4-carbonitrile?
The InChIKey is IIBJJJLIGRJZMF-KBIHSYGRSA-N. The full InChI is InChI=1S/C12H13N3O5/c13-4-7-8(2-1-3-16)15(6-14-7)12-11(19)10(18)9(5-17)20-12/h6,9-12,16-19H,3,5H2/t9-,10-,11-,12?/m1/s1.
What are the key properties of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-hydroxyprop-1-ynyl)imidazole-4-carbonitrile?
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-hydroxyprop-1-ynyl)imidazole-4-carbonitrile has a molecular weight of 279.25 g/mol, XLogP of -2.29, 2 rotatable bonds, 4 hydrogen bond donors, and 8 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-(3-hydroxyprop-1-ynyl)imidazole-4-carbonitrile is sourced from PubChem (CID 46876936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).