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

C11H13N3O5 — CID 87895473

IUPAC1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-ethynylimidazole-2-carboxamide
SMILESC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(C(N)=O)n1
InChIInChI=1S/C11H13N3O5/c1-2-5-3-14(10(13-5)9(12)18)11-8(17)7(16)6(4-15)19-11/h1,3,6-8,11,15-17H,4H2,(H2,12,18)/t6-,7-,8-,11-/m1/s1
InChIKeyGUWQQYNBADYCAH-KCGFPETGSA-N
MW267.24 g/mol
LogP-2.43
Rot. Bonds3

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

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-ethynylimidazole-2-carboxamide (PubChem CID 87895473) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-ethynylimidazole-2-carboxamide.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-ethynylimidazole-2-carboxamide
PubChem CID87895473
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-ethynylimidazole-2-carboxamide
SMILESC#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(C(N)=O)n1
InChIInChI=1S/C11H13N3O5/c1-2-5-3-14(10(13-5)9(12)18)11-8(17)7(16)6(4-15)19-11/h1,3,6-8,11,15-17H,4H2,(H2,12,18)/t6-,7-,8-,11-/m1/s1
InChIKeyGUWQQYNBADYCAH-KCGFPETGSA-N
XLogP-2.43
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 ≤ 5-2.43
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-[(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
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 11694639
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethynylimidazole-4-carboxamide
CID 163978950
6-chloro-4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxamide
CID 5271807
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]triazole-4-carboxamide
CID 69091440
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazole-4-carboxamide
CID 59330607
5-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl](4,5-13C2,315N)imidazole-4-carboxamide
CID 139026028
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70989848
(2R,3R,4S,5R)-2-(2,4-diamino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11616473
bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4,5-dicarboxamide);hydrate
CID 21140713
copper;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 174517530

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-ethynylimidazole-2-carboxamide?
The IUPAC name of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-ethynylimidazole-2-carboxamide (CID 87895473) is 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-ethynylimidazole-2-carboxamide.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-ethynylimidazole-2-carboxamide?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-ethynylimidazole-2-carboxamide is C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(C(N)=O)n1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-ethynylimidazole-2-carboxamide?
The InChIKey is GUWQQYNBADYCAH-KCGFPETGSA-N. The full InChI is InChI=1S/C11H13N3O5/c1-2-5-3-14(10(13-5)9(12)18)11-8(17)7(16)6(4-15)19-11/h1,3,6-8,11,15-17H,4H2,(H2,12,18)/t6-,7-,8-,11-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-ethynylimidazole-2-carboxamide?
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-ethynylimidazole-2-carboxamide has a molecular weight of 267.24 g/mol, XLogP of -2.43, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-ethynylimidazole-2-carboxamide is sourced from PubChem (CID 87895473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).