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

C11H13N3O5 — CID 166791074

IUPAC1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)oxolan-2-yl]imidazole-4-carboxamide
SMILESC#CC(O)[C@@H]1O[C@@H](n2cnc(C(N)=O)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H13N3O5/c1-2-6(15)9-7(16)8(17)11(19-9)14-3-5(10(12)18)13-4-14/h1,3-4,6-9,11,15-17H,(H2,12,18)/t6?,7-,8+,9+,11-/m1/s1
InChIKeyIAEDOJBJWLVJFR-PVNFLJSUSA-N
MW267.24 g/mol
LogP-2.40
Rot. Bonds3

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

1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)oxolan-2-yl]imidazole-4-carboxamide (PubChem CID 166791074) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)oxolan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)oxolan-2-yl]imidazole-4-carboxamide
PubChem CID166791074
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)oxolan-2-yl]imidazole-4-carboxamide
SMILESC#CC(O)[C@@H]1O[C@@H](n2cnc(C(N)=O)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H13N3O5/c1-2-6(15)9-7(16)8(17)11(19-9)14-3-5(10(12)18)13-4-14/h1,3-4,6-9,11,15-17H,(H2,12,18)/t6?,7-,8+,9+,11-/m1/s1
InChIKeyIAEDOJBJWLVJFR-PVNFLJSUSA-N
XLogP-2.40
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-2.40
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

1-[(2R,3R,4S,5R)-5-[(benzylamino)methyl]-3,4-dihydroxyoxolan-2-yl]imidazole-4-carboxamide
CID 18662789
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide;(Z)-octadec-9-enoic acid
CID 173346952
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
CID 67312306
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 163978950
1-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 88932461
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
4-amino-7-[(2R,3R,4R,5R)-5-(2-amino-1-hydroxyethyl)-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 10472290
prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate
CID 57041525
[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-carbamoylimidazol-1-yl)oxolan-2-yl]methyl methanesulfonate
CID 150426350
(3R,4S,5R)-2-(4-aminoimidazol-1-yl)-5-methyloxolane-3,4-diol
CID 69218256
2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-prop-2-ynylacetamide
CID 88820554

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)oxolan-2-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)oxolan-2-yl]imidazole-4-carboxamide (CID 166791074) is 1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)oxolan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)oxolan-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)oxolan-2-yl]imidazole-4-carboxamide is C#CC(O)[C@@H]1O[C@@H](n2cnc(C(N)=O)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)oxolan-2-yl]imidazole-4-carboxamide?
The InChIKey is IAEDOJBJWLVJFR-PVNFLJSUSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-2-6(15)9-7(16)8(17)11(19-9)14-3-5(10(12)18)13-4-14/h1,3-4,6-9,11,15-17H,(H2,12,18)/t6?,7-,8+,9+,11-/m1/s1.
What are the key properties of 1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)oxolan-2-yl]imidazole-4-carboxamide?
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)oxolan-2-yl]imidazole-4-carboxamide has a molecular weight of 267.24 g/mol, XLogP of -2.40, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(1-hydroxyprop-2-ynyl)oxolan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 166791074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).