(2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one

C5H9NO7 — CID 154114612

IUPAC(2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one
SMILESO=C([C@@H](O)[C@H](O)[C@H](O)CO)[N+](=O)[O-]
InChIInChI=1S/C5H9NO7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2/t2-,3-,4+/m1/s1
InChIKeyAWLRGVVJNHRLIV-JJYYJPOSSA-N
MW195.13 g/mol
LogP-3.14
Rot. Bonds4

About (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one

(2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one (PubChem CID 154114612) has the molecular formula C5H9NO7 and a molecular weight of 195.13 g/mol. Its IUPAC name is (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one.

Molecular Properties

Compound Name(2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one
PubChem CID154114612
Molecular FormulaC5H9NO7
Molecular Weight195.13 g/mol
Exact Mass195.04
IUPAC Name(2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one
SMILESO=C([C@@H](O)[C@H](O)[C@H](O)CO)[N+](=O)[O-]
InChIInChI=1S/C5H9NO7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2/t2-,3-,4+/m1/s1
InChIKeyAWLRGVVJNHRLIV-JJYYJPOSSA-N
XLogP-3.14
TPSA141.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.13
LogP ≤ 5-3.14
H-Bond Donors ≤ 54
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

nitric acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide
CID 175089243
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 5460056
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
potassium (2S,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 23666384
calcium;(2S,3R,4S)-2,3,4,5-tetrahydroxypentanoate;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoate
CID 78759326
2,3,4,5-tetrahydroxypentanoic acid
CID 10264
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,1,3,4,5,6-hexahydroxyhexan-2-one
CID 150795410
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
iron(3+);bis((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 157392156
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;(3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87261503
azane;1,3,4,5,6-pentahydroxyhexan-2-one
CID 22315777

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one?
The IUPAC name of (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one (CID 154114612) is (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one.
What is the SMILES notation for (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one?
The canonical SMILES for (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one is O=C([C@@H](O)[C@H](O)[C@H](O)CO)[N+](=O)[O-].
What is the InChIKey of (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one?
The InChIKey is AWLRGVVJNHRLIV-JJYYJPOSSA-N. The full InChI is InChI=1S/C5H9NO7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2/t2-,3-,4+/m1/s1.
What are the key properties of (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one?
(2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one has a molecular weight of 195.13 g/mol, XLogP of -3.14, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2,3,4,5-tetrahydroxy-1-nitropentan-1-one is sourced from PubChem (CID 154114612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).