2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid;2-hydrazinylpropanoic acid

C12H25N3O9 — CID 174646843

About 2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid;2-hydrazinylpropanoic acid

2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid;2-hydrazinylpropanoic acid (PubChem CID 174646843) has the molecular formula C12H25N3O9 and a molecular weight of 355.34 g/mol. Its IUPAC name is 2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid;2-hydrazinylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid;2-hydrazinylpropanoic acid
• PubChem CID: 174646843
• Molecular Formula: C12H25N3O9
• Molecular Weight: 355.34 g/mol
• Exact Mass: 355.16
• IUPAC Name: 2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid;2-hydrazinylpropanoic acid
• SMILES: CC(NN)C(=O)O.CC(O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N)C(=O)O
• InChI: InChI=1S/C9H17NO7.C3H8N2O2/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12;1-2(5-4)3(6)7/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14);2,5H,4H2,1H3,(H,6,7)/t3?,4-,5-,6-,7-,9?;/m1./s1
• InChIKey: YTVJFKMNKZSSCF-WETMJXCDSA-N
• XLogP: -3.83
• TPSA: 217.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	355.34
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid;2-hydrazinylpropanoic acid?

The IUPAC name of 2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid;2-hydrazinylpropanoic acid (CID 174646843) is 2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid;2-hydrazinylpropanoic acid.

What is the SMILES notation for 2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid;2-hydrazinylpropanoic acid?

The canonical SMILES for 2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid;2-hydrazinylpropanoic acid is CC(NN)C(=O)O.CC(O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N)C(=O)O.

What is the InChIKey of 2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid;2-hydrazinylpropanoic acid?

The InChIKey is YTVJFKMNKZSSCF-WETMJXCDSA-N. The full InChI is InChI=1S/C9H17NO7.C3H8N2O2/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12;1-2(5-4)3(6)7/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14);2,5H,4H2,1H3,(H,6,7)/t3?,4-,5-,6-,7-,9?;/m1./s1.

What are the key properties of 2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid;2-hydrazinylpropanoic acid?

2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid;2-hydrazinylpropanoic acid has a molecular weight of 355.34 g/mol, XLogP of -3.83, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid;2-hydrazinylpropanoic acid is sourced from PubChem (CID 174646843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).