(2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol

C6H11NO6 — CID 57041181

IUPAC(2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol
SMILESO=[N+]([O-])[C@@H]1[C@@H](O)[C@@H](CO)OC[C@@H]1O
InChIInChI=1S/C6H11NO6/c8-1-4-6(10)5(7(11)12)3(9)2-13-4/h3-6,8-10H,1-2H2/t3-,4+,5-,6-/m0/s1
InChIKeyFFTAFFHZYLIZDF-FSIIMWSLSA-N
MW193.15 g/mol
LogP-2.26
Rot. Bonds2

About (2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol

(2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol (PubChem CID 57041181) has the molecular formula C6H11NO6 and a molecular weight of 193.15 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol
PubChem CID57041181
Molecular FormulaC6H11NO6
Molecular Weight193.15 g/mol
Exact Mass193.06
IUPAC Name(2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol
SMILESO=[N+]([O-])[C@@H]1[C@@H](O)[C@@H](CO)OC[C@@H]1O
InChIInChI=1S/C6H11NO6/c8-1-4-6(10)5(7(11)12)3(9)2-13-4/h3-6,8-10H,1-2H2/t3-,4+,5-,6-/m0/s1
InChIKeyFFTAFFHZYLIZDF-FSIIMWSLSA-N
XLogP-2.26
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.15
LogP ≤ 5-2.26
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

(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 6102335
(3R,4R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 59922885
ethane;2-(hydroxymethyl)oxolane-3,4-diol
CID 168985261
(2R,3R,4R,5R)-2-(nitromethyl)oxane-3,4,5-triol
CID 11745494
(2R,3S,4S)-2-(hydroxymethyl)oxolane-3,4-diol;methanesulfonic acid
CID 173247961
(2R,3R,4R)-5-amino-2-(hydroxymethyl)oxane-3,4-diol
CID 156818460
(3S,4S,5S,6S)-5,6-bis(hydroxymethyl)oxane-3,4-diol
CID 166946041
N-[(3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]formamide
CID 122466966
N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]formamide
CID 146573761
(2R,3R,4R,5S)-2-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 18645218
2-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 19699733
6-(hydroxymethyl)oxane-2,3,4,5-tetrol;heptakis(2-(hydroxymethyl)oxane-3,4,5-triol)
CID 171703405

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol (CID 57041181) is (2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol is O=[N+]([O-])[C@@H]1[C@@H](O)[C@@H](CO)OC[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol?
The InChIKey is FFTAFFHZYLIZDF-FSIIMWSLSA-N. The full InChI is InChI=1S/C6H11NO6/c8-1-4-6(10)5(7(11)12)3(9)2-13-4/h3-6,8-10H,1-2H2/t3-,4+,5-,6-/m0/s1.
What are the key properties of (2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol?
(2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol has a molecular weight of 193.15 g/mol, XLogP of -2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol is sourced from PubChem (CID 57041181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).