[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate

C6H11NO8 — CID 67707538

IUPAC[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate
SMILESO=[N+]([O-])OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H11NO8/c8-1-2-3(9)4(10)5(11)6(14-2)15-7(12)13/h2-6,8-11H,1H2/t2-,3+,4+,5-,6?/m1/s1
InChIKeyMPECSCPZUUUPEU-SVZMEOIVSA-N
MW225.15 g/mol
LogP-3.01
Rot. Bonds3

About [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate

[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate (PubChem CID 67707538) has the molecular formula C6H11NO8 and a molecular weight of 225.15 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate
PubChem CID67707538
Molecular FormulaC6H11NO8
Molecular Weight225.15 g/mol
Exact Mass225.05
IUPAC Name[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate
SMILESO=[N+]([O-])OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H11NO8/c8-1-2-3(9)4(10)5(11)6(14-2)15-7(12)13/h2-6,8-11H,1H2/t2-,3+,4+,5-,6?/m1/s1
InChIKeyMPECSCPZUUUPEU-SVZMEOIVSA-N
XLogP-3.01
TPSA142.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.15
LogP ≤ 5-3.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

azanium;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;nitrate
CID 160650104
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;nitric acid
CID 141402236
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;dihydrate
CID 53393673
[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] formate
CID 174303311
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate?
The IUPAC name of [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate (CID 67707538) is [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate.
What is the SMILES notation for [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate?
The canonical SMILES for [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate is O=[N+]([O-])OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate?
The InChIKey is MPECSCPZUUUPEU-SVZMEOIVSA-N. The full InChI is InChI=1S/C6H11NO8/c8-1-2-3(9)4(10)5(11)6(14-2)15-7(12)13/h2-6,8-11H,1H2/t2-,3+,4+,5-,6?/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate?
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate has a molecular weight of 225.15 g/mol, XLogP of -3.01, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate is sourced from PubChem (CID 67707538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).