(2S,3R)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol

C8H13N3O6 — CID 636376

IUPAC(2S,3R)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol
SMILESO=[N+]([O-])c1nccn1CO[C@H](CO)[C@@H](O)CO
InChIInChI=1S/C8H13N3O6/c12-3-6(14)7(4-13)17-5-10-2-1-9-8(10)11(15)16/h1-2,6-7,12-14H,3-5H2/t6-,7+/m0/s1
InChIKeyFIITXXIVUIXYMI-NKWVEPMBSA-N
MW247.21 g/mol
LogP-1.52
Rot. Bonds7

About (2S,3R)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol

(2S,3R)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol (PubChem CID 636376) has the molecular formula C8H13N3O6 and a molecular weight of 247.21 g/mol. Its IUPAC name is (2S,3R)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol.

Molecular Properties

Compound Name(2S,3R)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol
PubChem CID636376
Molecular FormulaC8H13N3O6
Molecular Weight247.21 g/mol
Exact Mass247.08
IUPAC Name(2S,3R)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol
SMILESO=[N+]([O-])c1nccn1CO[C@H](CO)[C@@H](O)CO
InChIInChI=1S/C8H13N3O6/c12-3-6(14)7(4-13)17-5-10-2-1-9-8(10)11(15)16/h1-2,6-7,12-14H,3-5H2/t6-,7+/m0/s1
InChIKeyFIITXXIVUIXYMI-NKWVEPMBSA-N
XLogP-1.52
TPSA130.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol?
The IUPAC name of (2S,3R)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol (CID 636376) is (2S,3R)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol.
What is the SMILES notation for (2S,3R)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol?
The canonical SMILES for (2S,3R)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol is O=[N+]([O-])c1nccn1CO[C@H](CO)[C@@H](O)CO.
What is the InChIKey of (2S,3R)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol?
The InChIKey is FIITXXIVUIXYMI-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H13N3O6/c12-3-6(14)7(4-13)17-5-10-2-1-9-8(10)11(15)16/h1-2,6-7,12-14H,3-5H2/t6-,7+/m0/s1.
What are the key properties of (2S,3R)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol?
(2S,3R)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol has a molecular weight of 247.21 g/mol, XLogP of -1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-nitroimidazol-1-yl)methoxy]butane-1,2,4-triol is sourced from PubChem (CID 636376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).