[(2S,3R)-2,3,4-trihydroxybutyl] nitrate

C4H9NO6 — CID 18649661

IUPAC[(2S,3R)-2,3,4-trihydroxybutyl] nitrate
SMILESO=[N+]([O-])OC[C@H](O)[C@H](O)CO
InChIInChI=1S/C4H9NO6/c6-1-3(7)4(8)2-11-5(9)10/h3-4,6-8H,1-2H2/t3-,4+/m1/s1
InChIKeyASWVTJQZGNGGGY-DMTCNVIQSA-N
MW167.12 g/mol
LogP-2.09
Rot. Bonds5

About [(2S,3R)-2,3,4-trihydroxybutyl] nitrate

[(2S,3R)-2,3,4-trihydroxybutyl] nitrate (PubChem CID 18649661) has the molecular formula C4H9NO6 and a molecular weight of 167.12 g/mol. Its IUPAC name is [(2S,3R)-2,3,4-trihydroxybutyl] nitrate.

Molecular Properties

Compound Name[(2S,3R)-2,3,4-trihydroxybutyl] nitrate
PubChem CID18649661
Molecular FormulaC4H9NO6
Molecular Weight167.12 g/mol
Exact Mass167.04
IUPAC Name[(2S,3R)-2,3,4-trihydroxybutyl] nitrate
SMILESO=[N+]([O-])OC[C@H](O)[C@H](O)CO
InChIInChI=1S/C4H9NO6/c6-1-3(7)4(8)2-11-5(9)10/h3-4,6-8H,1-2H2/t3-,4+/m1/s1
InChIKeyASWVTJQZGNGGGY-DMTCNVIQSA-N
XLogP-2.09
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 5-2.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [(2S,3R)-2,3,4-trihydroxybutyl] nitrate?
The IUPAC name of [(2S,3R)-2,3,4-trihydroxybutyl] nitrate (CID 18649661) is [(2S,3R)-2,3,4-trihydroxybutyl] nitrate.
What is the SMILES notation for [(2S,3R)-2,3,4-trihydroxybutyl] nitrate?
The canonical SMILES for [(2S,3R)-2,3,4-trihydroxybutyl] nitrate is O=[N+]([O-])OC[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3R)-2,3,4-trihydroxybutyl] nitrate?
The InChIKey is ASWVTJQZGNGGGY-DMTCNVIQSA-N. The full InChI is InChI=1S/C4H9NO6/c6-1-3(7)4(8)2-11-5(9)10/h3-4,6-8H,1-2H2/t3-,4+/m1/s1.
What are the key properties of [(2S,3R)-2,3,4-trihydroxybutyl] nitrate?
[(2S,3R)-2,3,4-trihydroxybutyl] nitrate has a molecular weight of 167.12 g/mol, XLogP of -2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2,3,4-trihydroxybutyl] nitrate is sourced from PubChem (CID 18649661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).