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

C17H17N3O5 — CID 46877000

IUPAC1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)imidazole-4-carboxamide
SMILESNC(=O)c1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#Cc1ccccc1
InChIInChI=1S/C17H17N3O5/c18-16(24)13-11(7-6-10-4-2-1-3-5-10)20(9-19-13)17-15(23)14(22)12(8-21)25-17/h1-5,9,12,14-15,17,21-23H,8H2,(H2,18,24)/t12-,14-,15-,17?/m1/s1
InChIKeyFBWYQTFVFJWJER-UBEPTHPKSA-N
MW343.34 g/mol
LogP-1.01
Rot. Bonds3

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

1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)imidazole-4-carboxamide (PubChem CID 46877000) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)imidazole-4-carboxamide
PubChem CID46877000
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)imidazole-4-carboxamide
SMILESNC(=O)c1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#Cc1ccccc1
InChIInChI=1S/C17H17N3O5/c18-16(24)13-11(7-6-10-4-2-1-3-5-10)20(9-19-13)17-15(23)14(22)12(8-21)25-17/h1-5,9,12,14-15,17,21-23H,8H2,(H2,18,24)/t12-,14-,15-,17?/m1/s1
InChIKeyFBWYQTFVFJWJER-UBEPTHPKSA-N
XLogP-1.01
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-Benzyl Guanine Monophosphate
CID 135566346
[(2R,3S,4R,5R)-5-(2-amino-7-benzyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136138688
Guanosine, N-(4-butylphenyl)-2'-deoxy-
CID 135537671
5'-O-(benzylcarbamoyl)guanosine
CID 139030472
PET-cGMP
CID 11857870
GP 531
CID 164444
1-Benzoyl-9-(5-(hydroxymethyl)tetrahydro-2-furanyl)-2-imino-1,2,3,9-tetrahydro-6H-purin-6-one
CID 369275
3-benzyl-1-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione
CID 46876162
1-benzoyl-3-butyl-7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2,6-dione
CID 46876188
8-Benzylsulfanyl-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one
CID 135447952
[(2R,3S,4R,5R)-5-[2-amino-7-[(3-fluorophenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136168053
[(2R,3S,4R,5R)-5-[2-amino-7-[(2-fluorophenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 136168055

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)imidazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)imidazole-4-carboxamide (CID 46877000) is 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)imidazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)imidazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)imidazole-4-carboxamide is NC(=O)c1ncn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c1C#Cc1ccccc1.
What is the InChIKey of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)imidazole-4-carboxamide?
The InChIKey is FBWYQTFVFJWJER-UBEPTHPKSA-N. The full InChI is InChI=1S/C17H17N3O5/c18-16(24)13-11(7-6-10-4-2-1-3-5-10)20(9-19-13)17-15(23)14(22)12(8-21)25-17/h1-5,9,12,14-15,17,21-23H,8H2,(H2,18,24)/t12-,14-,15-,17?/m1/s1.
What are the key properties of 1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)imidazole-4-carboxamide?
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-phenylethynyl)imidazole-4-carboxamide has a molecular weight of 343.34 g/mol, XLogP of -1.01, 3 rotatable bonds, 4 hydrogen bond donors, and 7 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-(2-phenylethynyl)imidazole-4-carboxamide is sourced from PubChem (CID 46877000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).