(2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol

C8H11N3O6 — CID 10800374

IUPAC(2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1nccn1[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H11N3O6/c12-4-3-17-7(6(14)5(4)13)10-2-1-9-8(10)11(15)16/h1-2,4-7,12-14H,3H2/t4-,5-,6+,7+/m0/s1
InChIKeyPYYQHFVRSWQAHN-VWDOSNQTSA-N
MW245.19 g/mol
LogP-1.60
Rot. Bonds2

About (2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol

(2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol (PubChem CID 10800374) has the molecular formula C8H11N3O6 and a molecular weight of 245.19 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol
PubChem CID10800374
Molecular FormulaC8H11N3O6
Molecular Weight245.19 g/mol
Exact Mass245.06
IUPAC Name(2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1nccn1[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H11N3O6/c12-4-3-17-7(6(14)5(4)13)10-2-1-9-8(10)11(15)16/h1-2,4-7,12-14H,3H2/t4-,5-,6+,7+/m0/s1
InChIKeyPYYQHFVRSWQAHN-VWDOSNQTSA-N
XLogP-1.60
TPSA130.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 5-1.60
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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Related Compounds

(2R,3R,4R,5R)-5-(125I)iodo-2-(2-nitroimidazol-1-yl)oxane-3,4-diol
CID 10498238
(2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol
CID 71449630
(2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol
CID 134862484
cis-(1R,2S)-2-(aziridin-1-yl)-6-(2-nitroimidazol-1-yl)cyclohexan-1-ol
CID 10354832
[(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate
CID 56648421
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol
CID 101124387
[(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate
CID 155606170
[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate
CID 102250450
1-ethyl-2-nitroimidazole
CID 19802537
6-nitro-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]indole-3-carbaldehyde
CID 23263103
1-iodo-2-nitroimidazole
CID 118983497
2-[4-[(4-nitrophenoxy)methyl]triazol-1-yl]oxane-3,4,5-triol
CID 59360726

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol (CID 10800374) is (2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol is O=[N+]([O-])c1nccn1[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol?
The InChIKey is PYYQHFVRSWQAHN-VWDOSNQTSA-N. The full InChI is InChI=1S/C8H11N3O6/c12-4-3-17-7(6(14)5(4)13)10-2-1-9-8(10)11(15)16/h1-2,4-7,12-14H,3H2/t4-,5-,6+,7+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol?
(2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol has a molecular weight of 245.19 g/mol, XLogP of -1.60, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol is sourced from PubChem (CID 10800374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).