3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid

C13H16N2O9 — CID 51422808

IUPAC3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid
SMILESO=C(O)c1cc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O9/c16-4-8-9(17)10(18)11(19)12(24-8)14-6-1-5(13(20)21)2-7(3-6)15(22)23/h1-3,8-12,14,16-19H,4H2,(H,20,21)/t8-,9+,10+,11-,12+/m0/s1
InChIKeyOMJDAMXBZQGOAP-MTVMDMGHSA-N
MW344.28 g/mol
LogP-1.50
Rot. Bonds5

About 3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid

3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid (PubChem CID 51422808) has the molecular formula C13H16N2O9 and a molecular weight of 344.28 g/mol. Its IUPAC name is 3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid
PubChem CID51422808
Molecular FormulaC13H16N2O9
Molecular Weight344.28 g/mol
Exact Mass344.09
IUPAC Name3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid
SMILESO=C(O)c1cc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O9/c16-4-8-9(17)10(18)11(19)12(24-8)14-6-1-5(13(20)21)2-7(3-6)15(22)23/h1-3,8-12,14,16-19H,4H2,(H,20,21)/t8-,9+,10+,11-,12+/m0/s1
InChIKeyOMJDAMXBZQGOAP-MTVMDMGHSA-N
XLogP-1.50
TPSA182.62 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.28
LogP ≤ 5-1.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 124767399
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol
CID 7065297
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 7069539
(2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7183581
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 7065044
(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,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
1-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]ethanone
CID 655527
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 7065329
2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 2848943

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid?
The IUPAC name of 3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid (CID 51422808) is 3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid?
The canonical SMILES for 3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid is O=C(O)c1cc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid?
The InChIKey is OMJDAMXBZQGOAP-MTVMDMGHSA-N. The full InChI is InChI=1S/C13H16N2O9/c16-4-8-9(17)10(18)11(19)12(24-8)14-6-1-5(13(20)21)2-7(3-6)15(22)23/h1-3,8-12,14,16-19H,4H2,(H,20,21)/t8-,9+,10+,11-,12+/m0/s1.
What are the key properties of 3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid?
3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid has a molecular weight of 344.28 g/mol, XLogP of -1.50, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid is sourced from PubChem (CID 51422808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).