[(2R,3S,4S,5R,6S)-6-[2-(dihydroxyamino)acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-(dihydroxyamino)acetate

C10H18N2O12 — CID 163139537

About [(2R,3S,4S,5R,6S)-6-[2-(dihydroxyamino)acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-(dihydroxyamino)acetate

[(2R,3S,4S,5R,6S)-6-[2-(dihydroxyamino)acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-(dihydroxyamino)acetate (PubChem CID 163139537) has the molecular formula C10H18N2O12 and a molecular weight of 358.26 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[2-(dihydroxyamino)acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-(dihydroxyamino)acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[2-(dihydroxyamino)acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-(dihydroxyamino)acetate
• PubChem CID: 163139537
• Molecular Formula: C10H18N2O12
• Molecular Weight: 358.26 g/mol
• Exact Mass: 358.09
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[2-(dihydroxyamino)acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-(dihydroxyamino)acetate
• SMILES: O=C(CN(O)O)OC[C@H]1O[C@@H](OC(=O)CN(O)O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C10H18N2O12/c13-5(1-11(18)19)22-3-4-7(15)8(16)9(17)10(23-4)24-6(14)2-12(20)21/h4,7-10,15-21H,1-3H2/t4-,7-,8+,9-,10+/m1/s1
• InChIKey: WJPAZZXWJLKAHU-WJJJPAAKSA-N
• XLogP: -3.96
• TPSA: 209.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	358.26
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[2-(dihydroxyamino)acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-(dihydroxyamino)acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[2-(dihydroxyamino)acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-(dihydroxyamino)acetate (CID 163139537) is [(2R,3S,4S,5R,6S)-6-[2-(dihydroxyamino)acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-(dihydroxyamino)acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[2-(dihydroxyamino)acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-(dihydroxyamino)acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[2-(dihydroxyamino)acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-(dihydroxyamino)acetate is O=C(CN(O)O)OC[C@H]1O[C@@H](OC(=O)CN(O)O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[2-(dihydroxyamino)acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-(dihydroxyamino)acetate?

The InChIKey is WJPAZZXWJLKAHU-WJJJPAAKSA-N. The full InChI is InChI=1S/C10H18N2O12/c13-5(1-11(18)19)22-3-4-7(15)8(16)9(17)10(23-4)24-6(14)2-12(20)21/h4,7-10,15-21H,1-3H2/t4-,7-,8+,9-,10+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[2-(dihydroxyamino)acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-(dihydroxyamino)acetate?

[(2R,3S,4S,5R,6S)-6-[2-(dihydroxyamino)acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-(dihydroxyamino)acetate has a molecular weight of 358.26 g/mol, XLogP of -3.96, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[2-(dihydroxyamino)acetyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-(dihydroxyamino)acetate is sourced from PubChem (CID 163139537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).