(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C19H28N2O12 — CID 51694676

About (2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 51694676) has the molecular formula C19H28N2O12 and a molecular weight of 476.44 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 51694676
• Molecular Formula: C19H28N2O12
• Molecular Weight: 476.44 g/mol
• Exact Mass: 476.16
• IUPAC Name: (2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: Cc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C19H28N2O12/c1-7-2-3-8(4-9(7)21(29)30)20-18-15(27)14(26)17(11(6-23)31-18)33-19-16(28)13(25)12(24)10(5-22)32-19/h2-4,10-20,22-28H,5-6H2,1H3/t10-,11-,12+,13+,14-,15-,16+,17+,18+,19+/m0/s1
• InChIKey: YBVFMCFLGSPSNR-ULGYWACXSA-N
• XLogP: -3.06
• TPSA: 224.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	476.44
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 51694676) is (2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)cc1[N+](=O)[O-].

What is the InChIKey of (2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is YBVFMCFLGSPSNR-ULGYWACXSA-N. The full InChI is InChI=1S/C19H28N2O12/c1-7-2-3-8(4-9(7)21(29)30)20-18-15(27)14(26)17(11(6-23)31-18)33-19-16(28)13(25)12(24)10(5-22)32-19/h2-4,10-20,22-28H,5-6H2,1H3/t10-,11-,12+,13+,14-,15-,16+,17+,18+,19+/m0/s1.

What are the key properties of (2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 476.44 g/mol, XLogP of -3.06, 7 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-methyl-3-nitroanilino)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 51694676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).