(3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-nitrooxan-2-one

C6H9NO7 — CID 163550929

IUPAC(3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-nitrooxan-2-one
SMILESO=C1O[C@H](CO)[C@@H]([N+](=O)[O-])[C@H](O)[C@H]1O
InChIInChI=1S/C6H9NO7/c8-1-2-3(7(12)13)4(9)5(10)6(11)14-2/h2-5,8-10H,1H2/t2-,3-,4+,5-/m1/s1
InChIKeyFIZULDOCCIBYRZ-SQOUGZDYSA-N
MW207.14 g/mol
LogP-2.73
Rot. Bonds2

About (3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-nitrooxan-2-one

(3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-nitrooxan-2-one (PubChem CID 163550929) has the molecular formula C6H9NO7 and a molecular weight of 207.14 g/mol. Its IUPAC name is (3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-nitrooxan-2-one.

Molecular Properties

Compound Name(3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-nitrooxan-2-one
PubChem CID163550929
Molecular FormulaC6H9NO7
Molecular Weight207.14 g/mol
Exact Mass207.04
IUPAC Name(3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-nitrooxan-2-one
SMILESO=C1O[C@H](CO)[C@@H]([N+](=O)[O-])[C@H](O)[C@H]1O
InChIInChI=1S/C6H9NO7/c8-1-2-3(7(12)13)4(9)5(10)6(11)14-2/h2-5,8-10H,1H2/t2-,3-,4+,5-/m1/s1
InChIKeyFIZULDOCCIBYRZ-SQOUGZDYSA-N
XLogP-2.73
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.14
LogP ≤ 5-2.73
H-Bond Donors ≤ 53
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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Related Compounds

(4S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
CID 148905339
(4R,5S,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-one
CID 91410550
sodium;dihydrogen phosphate;(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-one
CID 23665288
(3S,4R)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-one
CID 143531523
(4S)-3,4-dihydroxy-5-(2-hydroxyethyl)oxolan-2-one
CID 143150589
(3R,4S,5S,6R)-6-[deuterio(hydroxy)methyl]-3,4,5-trihydroxyoxan-2-one
CID 175929927
5-(bromomethyl)-3,4-dihydroxyoxolan-2-one
CID 75089328
(3R,4R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one
CID 55298554
(3S,4S,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-one
CID 55298555
(3S,4R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-one
CID 144754191
(2R,3R,4S,5R)-2-(hydroxymethyl)-4-nitrooxane-3,5-diol
CID 57041181
6-ethyl-3,4,5-trihydroxyoxan-2-one
CID 123675946

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-nitrooxan-2-one?
The IUPAC name of (3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-nitrooxan-2-one (CID 163550929) is (3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-nitrooxan-2-one.
What is the SMILES notation for (3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-nitrooxan-2-one?
The canonical SMILES for (3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-nitrooxan-2-one is O=C1O[C@H](CO)[C@@H]([N+](=O)[O-])[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-nitrooxan-2-one?
The InChIKey is FIZULDOCCIBYRZ-SQOUGZDYSA-N. The full InChI is InChI=1S/C6H9NO7/c8-1-2-3(7(12)13)4(9)5(10)6(11)14-2/h2-5,8-10H,1H2/t2-,3-,4+,5-/m1/s1.
What are the key properties of (3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-nitrooxan-2-one?
(3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-nitrooxan-2-one has a molecular weight of 207.14 g/mol, XLogP of -2.73, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-nitrooxan-2-one is sourced from PubChem (CID 163550929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).