formic acid;nitric acid;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal)

C13H27NO17 — CID 173389886

About formic acid;nitric acid;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal)

formic acid;nitric acid;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal) (PubChem CID 173389886) has the molecular formula C13H27NO17 and a molecular weight of 469.35 g/mol. Its IUPAC name is formic acid;nitric acid;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal).

Molecular Properties

• Compound Name: formic acid;nitric acid;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal)
• PubChem CID: 173389886
• Molecular Formula: C13H27NO17
• Molecular Weight: 469.35 g/mol
• Exact Mass: 469.13
• IUPAC Name: formic acid;nitric acid;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal)
• SMILES: O=CO.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.O=[N+]([O-])O
• InChI: InChI=1S/2C6H12O6.CH2O2.HNO3/c2*7-1-3(9)5(11)6(12)4(10)2-8;2-1-3;2-1(3)4/h2*1,3-6,8-12H,2H2;1H,(H,2,3);(H,2,3,4)/t2*3-,4+,5+,6+;;/m00../s1
• InChIKey: WVTJGBRITHADNB-ROTZIBACSA-N
• XLogP: -7.40
• TPSA: 337.11 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	469.35
LogP ≤ 5	-7.40
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of formic acid;nitric acid;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal) (CID 173389886) is formic acid;nitric acid;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal).

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

The canonical SMILES for formic acid;nitric acid;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal) is O=CO.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.O=[N+]([O-])O.

What is the InChIKey of formic acid;nitric acid;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal)?

The InChIKey is WVTJGBRITHADNB-ROTZIBACSA-N. The full InChI is InChI=1S/2C6H12O6.CH2O2.HNO3/c2*7-1-3(9)5(11)6(12)4(10)2-8;2-1-3;2-1(3)4/h2*1,3-6,8-12H,2H2;1H,(H,2,3);(H,2,3,4)/t2*3-,4+,5+,6+;;/m00../s1.

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

formic acid;nitric acid;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal) has a molecular weight of 469.35 g/mol, XLogP of -7.40, 10 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;nitric acid;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal) is sourced from PubChem (CID 173389886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).