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

C13H23NO9 — CID 58373014

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

(2R,4S,5R)-2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58373014) has the molecular formula C13H23NO9 and a molecular weight of 337.33 g/mol. Its IUPAC name is (2R,4S,5R)-2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,4S,5R)-2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 58373014
• Molecular Formula: C13H23NO9
• Molecular Weight: 337.33 g/mol
• Exact Mass: 337.14
• IUPAC Name: (2R,4S,5R)-2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: NC1C=C(CO)C(O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C(O)C1O
• InChI: InChI=1S/C13H23NO9/c14-5-1-4(2-15)12(10(20)7(5)17)23-13-11(21)9(19)8(18)6(3-16)22-13/h1,5-13,15-21H,2-3,14H2/t5?,6?,7?,8-,9-,10?,11?,12?,13-/m0/s1
• InChIKey: UINFOZNGFLXUEC-ZFCFPONOSA-N
• XLogP: -4.85
• TPSA: 186.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	337.33
LogP ≤ 5	-4.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,4S,5R)-2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58373014) is (2R,4S,5R)-2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2R,4S,5R)-2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is NC1C=C(CO)C(O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C(O)C1O.

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

The InChIKey is UINFOZNGFLXUEC-ZFCFPONOSA-N. The full InChI is InChI=1S/C13H23NO9/c14-5-1-4(2-15)12(10(20)7(5)17)23-13-11(21)9(19)8(18)6(3-16)22-13/h1,5-13,15-21H,2-3,14H2/t5?,6?,7?,8-,9-,10?,11?,12?,13-/m0/s1.

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

(2R,4S,5R)-2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 337.33 g/mol, XLogP of -4.85, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R)-2-[4-amino-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58373014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).