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

C4H9NO6 — CID 142732843

IUPAC[(2R,3S)-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+/m0/s1
InChIKeyASWVTJQZGNGGGY-IUYQGCFVSA-N
MW167.12 g/mol
LogP-2.09
Rot. Bonds5

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

[(2R,3S)-2,3,4-trihydroxybutyl] nitrate (PubChem CID 142732843) has the molecular formula C4H9NO6 and a molecular weight of 167.12 g/mol. Its IUPAC name is [(2R,3S)-2,3,4-trihydroxybutyl] nitrate.

Molecular Properties

Compound Name[(2R,3S)-2,3,4-trihydroxybutyl] nitrate
PubChem CID142732843
Molecular FormulaC4H9NO6
Molecular Weight167.12 g/mol
Exact Mass167.04
IUPAC Name[(2R,3S)-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+/m0/s1
InChIKeyASWVTJQZGNGGGY-IUYQGCFVSA-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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Related Compounds

butane-1,2,3,4-tetrol;[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 87220576
[(2R)-2-hydroxypropyl] nitrate
CID 123944306
λ2-plumbane;1-nitropropane-1,2,3-triol
CID 174607017
methanol;1-nitropropane-1,2,3-triol
CID 159478101
(3-chloro-2-hydroxypropyl) nitrate
CID 10931674
[2-hydroxy-3-(4-hydroxybutoxy)propyl] nitrate
CID 58850528
(2R,3R)-4-sulfanyloxybutane-1,2,3-triol
CID 88547398
[(2R,3S)-1,3,4-trinitrooxybutan-2-yl] nitrate
CID 5284553
(2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one
CID 154114612
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
2-(1-nitrooxypropan-2-yloxy)propyl nitrate
CID 142775716
[(2R)-1-(2-hydroxyethoxy)-3-nitrooxypropan-2-yl] nitrate
CID 59370633

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2,3,4-trihydroxybutyl] nitrate?
The IUPAC name of [(2R,3S)-2,3,4-trihydroxybutyl] nitrate (CID 142732843) is [(2R,3S)-2,3,4-trihydroxybutyl] nitrate.
What is the SMILES notation for [(2R,3S)-2,3,4-trihydroxybutyl] nitrate?
The canonical SMILES for [(2R,3S)-2,3,4-trihydroxybutyl] nitrate is O=[N+]([O-])OC[C@@H](O)[C@@H](O)CO.
What is the InChIKey of [(2R,3S)-2,3,4-trihydroxybutyl] nitrate?
The InChIKey is ASWVTJQZGNGGGY-IUYQGCFVSA-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+/m0/s1.
What are the key properties of [(2R,3S)-2,3,4-trihydroxybutyl] nitrate?
[(2R,3S)-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 [(2R,3S)-2,3,4-trihydroxybutyl] nitrate is sourced from PubChem (CID 142732843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).