hydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium

C3H7N3O9+2 — CID 59157469

IUPAChydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium
SMILESO=[N+]([O-])OC[C@@H](CO[N+](=O)O)O[N+](=O)O
InChIInChI=1S/C3H7N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2,(H,7,8)(H,11,12)/q+2/t3-/m1/s1
InChIKeyMMTUUTOOVCRZKL-GSVOUGTGSA-N
MW229.10 g/mol
LogP-1.24
Rot. Bonds8

About hydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium

hydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium (PubChem CID 59157469) has the molecular formula C3H7N3O9+2 and a molecular weight of 229.10 g/mol. Its IUPAC name is hydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium.

Molecular Properties

Compound Namehydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium
PubChem CID59157469
Molecular FormulaC3H7N3O9+2
Molecular Weight229.10 g/mol
Exact Mass229.02
IUPAC Namehydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium
SMILESO=[N+]([O-])OC[C@@H](CO[N+](=O)O)O[N+](=O)O
InChIInChI=1S/C3H7N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2,(H,7,8)(H,11,12)/q+2/t3-/m1/s1
InChIKeyMMTUUTOOVCRZKL-GSVOUGTGSA-N
XLogP-1.24
TPSA151.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 5-1.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium?
The IUPAC name of hydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium (CID 59157469) is hydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium.
What is the SMILES notation for hydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium?
The canonical SMILES for hydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium is O=[N+]([O-])OC[C@@H](CO[N+](=O)O)O[N+](=O)O.
What is the InChIKey of hydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium?
The InChIKey is MMTUUTOOVCRZKL-GSVOUGTGSA-N. The full InChI is InChI=1S/C3H7N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2,(H,7,8)(H,11,12)/q+2/t3-/m1/s1.
What are the key properties of hydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium?
hydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium has a molecular weight of 229.10 g/mol, XLogP of -1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[(2S)-1-[hydroxy(oxo)azaniumyl]oxy-3-nitrooxypropan-2-yl]oxy-oxoazanium is sourced from PubChem (CID 59157469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).