(3R,4S,5R,6R)-4-[(1R,4S,5S)-4-azido-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol

C13H21N3O8 — CID 50916197

About (3R,4S,5R,6R)-4-[(1R,4S,5S)-4-azido-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol

(3R,4S,5R,6R)-4-[(1R,4S,5S)-4-azido-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol (PubChem CID 50916197) has the molecular formula C13H21N3O8 and a molecular weight of 347.32 g/mol. Its IUPAC name is (3R,4S,5R,6R)-4-[(1R,4S,5S)-4-azido-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol.

Molecular Properties

• Compound Name: (3R,4S,5R,6R)-4-[(1R,4S,5S)-4-azido-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
• PubChem CID: 50916197
• Molecular Formula: C13H21N3O8
• Molecular Weight: 347.32 g/mol
• Exact Mass: 347.13
• IUPAC Name: (3R,4S,5R,6R)-4-[(1R,4S,5S)-4-azido-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
• SMILES: [N-]=[N+]=N[C@H]1C=C(CO)[C@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2O)C[C@@H]1O
• InChI: InChI=1S/C13H21N3O8/c14-16-15-6-1-5(3-17)8(2-7(6)19)23-12-10(20)9(4-18)24-13(22)11(12)21/h1,6-13,17-22H,2-4H2/t6-,7-,8+,9+,10+,11+,12-,13?/m0/s1
• InChIKey: MYLLVHIJGNLBQP-IICKCHIISA-N
• XLogP: -2.47
• TPSA: 188.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.32
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-4-[(1R,4S,5S)-4-azido-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol?

The IUPAC name of (3R,4S,5R,6R)-4-[(1R,4S,5S)-4-azido-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol (CID 50916197) is (3R,4S,5R,6R)-4-[(1R,4S,5S)-4-azido-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol.

What is the SMILES notation for (3R,4S,5R,6R)-4-[(1R,4S,5S)-4-azido-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol?

The canonical SMILES for (3R,4S,5R,6R)-4-[(1R,4S,5S)-4-azido-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol is [N-]=[N+]=N[C@H]1C=C(CO)[C@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2O)C[C@@H]1O.

What is the InChIKey of (3R,4S,5R,6R)-4-[(1R,4S,5S)-4-azido-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol?

The InChIKey is MYLLVHIJGNLBQP-IICKCHIISA-N. The full InChI is InChI=1S/C13H21N3O8/c14-16-15-6-1-5(3-17)8(2-7(6)19)23-12-10(20)9(4-18)24-13(22)11(12)21/h1,6-13,17-22H,2-4H2/t6-,7-,8+,9+,10+,11+,12-,13?/m0/s1.

What are the key properties of (3R,4S,5R,6R)-4-[(1R,4S,5S)-4-azido-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol?

(3R,4S,5R,6R)-4-[(1R,4S,5S)-4-azido-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol has a molecular weight of 347.32 g/mol, XLogP of -2.47, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R,6R)-4-[(1R,4S,5S)-4-azido-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol is sourced from PubChem (CID 50916197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).