5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid

C9H13N3O6 — CID 57190679

IUPAC5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid
SMILESO=C(O)c1ncc(NC2O[C@H](CO)[C@@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C9H13N3O6/c13-2-3-5(14)6(15)8(18-3)12-4-1-10-7(11-4)9(16)17/h1,3,5-6,8,12-15H,2H2,(H,10,11)(H,16,17)/t3-,5-,6-,8?/m1/s1
InChIKeyKJYWXKJJSLYOFN-HLJYXASJSA-N
MW259.22 g/mol
LogP-2.04
Rot. Bonds4

About 5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid

5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid (PubChem CID 57190679) has the molecular formula C9H13N3O6 and a molecular weight of 259.22 g/mol. Its IUPAC name is 5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid
PubChem CID57190679
Molecular FormulaC9H13N3O6
Molecular Weight259.22 g/mol
Exact Mass259.08
IUPAC Name5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid
SMILESO=C(O)c1ncc(NC2O[C@H](CO)[C@@H](O)[C@H]2O)[nH]1
InChIInChI=1S/C9H13N3O6/c13-2-3-5(14)6(15)8(18-3)12-4-1-10-7(11-4)9(16)17/h1,3,5-6,8,12-15H,2H2,(H,10,11)(H,16,17)/t3-,5-,6-,8?/m1/s1
InChIKeyKJYWXKJJSLYOFN-HLJYXASJSA-N
XLogP-2.04
TPSA147.93 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.22
LogP ≤ 5-2.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid with MolForge

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Related Compounds

6-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-2-one
CID 57112270
(2R,3S,4R)-2-(hydroxymethyl)-5-(1H-imidazol-5-ylamino)oxolane-3,4-diol
CID 57224028
6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-fluoro-1H-pyrimidin-2-one
CID 68987348
(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
(2S,3S,4R,5S,6S)-2-[4,5-dimethyl-2-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]anilino]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51443483
argon;phenyl-[2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
CID 158841854
2,2,2-trifluoro-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone
CID 71745865
methyl 4-chloro-6-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pyrimidine-5-carboxylate
CID 10064578
N-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazine-2-carboxamide
CID 66599796
(2R,3R,4R,5S,6S)-2-(4-chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7161460

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid?
The IUPAC name of 5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid (CID 57190679) is 5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid.
What is the SMILES notation for 5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid?
The canonical SMILES for 5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid is O=C(O)c1ncc(NC2O[C@H](CO)[C@@H](O)[C@H]2O)[nH]1.
What is the InChIKey of 5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid?
The InChIKey is KJYWXKJJSLYOFN-HLJYXASJSA-N. The full InChI is InChI=1S/C9H13N3O6/c13-2-3-5(14)6(15)8(18-3)12-4-1-10-7(11-4)9(16)17/h1,3,5-6,8,12-15H,2H2,(H,10,11)(H,16,17)/t3-,5-,6-,8?/m1/s1.
What are the key properties of 5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid?
5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid has a molecular weight of 259.22 g/mol, XLogP of -2.04, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 57190679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).