azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

C12H33N3O12 — CID 173336808

About azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 173336808) has the molecular formula C12H33N3O12 and a molecular weight of 411.41 g/mol. Its IUPAC name is azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

• Compound Name: azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
• PubChem CID: 173336808
• Molecular Formula: C12H33N3O12
• Molecular Weight: 411.41 g/mol
• Exact Mass: 411.21
• IUPAC Name: azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
• SMILES: N.N.N.O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
• InChI: InChI=1S/2C6H12O6.3H3N/c2*7-1-3(9)5(11)6(12)4(10)2-8;;;/h2*1,3-6,8-12H,2H2;3*1H3/t3-,4+,5+,6-;3-,4-,5-,6+;;;/m01.../s1
• InChIKey: XVAYQROZCKFKLR-ADIPDSDYSA-N
• XLogP: -6.27
• TPSA: 341.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	411.41
LogP ≤ 5	-6.27
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal?

The IUPAC name of azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 173336808) is azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal.

What is the SMILES notation for azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal?

The canonical SMILES for azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal is N.N.N.O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.

What is the InChIKey of azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal?

The InChIKey is XVAYQROZCKFKLR-ADIPDSDYSA-N. The full InChI is InChI=1S/2C6H12O6.3H3N/c2*7-1-3(9)5(11)6(12)4(10)2-8;;;/h2*1,3-6,8-12H,2H2;3*1H3/t3-,4+,5+,6-;3-,4-,5-,6+;;;/m01.../s1.

What are the key properties of azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal?

azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 411.41 g/mol, XLogP of -6.27, 10 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 173336808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).