(2R,3R,4R,5S)-5-(2-methyl-4-nitroimidazol-1-yl)hexane-1,2,3,4,6-pentol

C10H17N3O7 — CID 102349769

IUPAC(2R,3R,4R,5S)-5-(2-methyl-4-nitroimidazol-1-yl)hexane-1,2,3,4,6-pentol
SMILESCc1nc([N+](=O)[O-])cn1[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C10H17N3O7/c1-5-11-8(13(19)20)2-12(5)6(3-14)9(17)10(18)7(16)4-15/h2,6-7,9-10,14-18H,3-4H2,1H3/t6-,7+,9+,10-/m0/s1
InChIKeyDSRZCIJRVMDYDF-WDQPUEAGSA-N
MW291.26 g/mol
LogP-2.29
Rot. Bonds7

About (2R,3R,4R,5S)-5-(2-methyl-4-nitroimidazol-1-yl)hexane-1,2,3,4,6-pentol

(2R,3R,4R,5S)-5-(2-methyl-4-nitroimidazol-1-yl)hexane-1,2,3,4,6-pentol (PubChem CID 102349769) has the molecular formula C10H17N3O7 and a molecular weight of 291.26 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-(2-methyl-4-nitroimidazol-1-yl)hexane-1,2,3,4,6-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-(2-methyl-4-nitroimidazol-1-yl)hexane-1,2,3,4,6-pentol
PubChem CID102349769
Molecular FormulaC10H17N3O7
Molecular Weight291.26 g/mol
Exact Mass291.11
IUPAC Name(2R,3R,4R,5S)-5-(2-methyl-4-nitroimidazol-1-yl)hexane-1,2,3,4,6-pentol
SMILESCc1nc([N+](=O)[O-])cn1[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C10H17N3O7/c1-5-11-8(13(19)20)2-12(5)6(3-14)9(17)10(18)7(16)4-15/h2,6-7,9-10,14-18H,3-4H2,1H3/t6-,7+,9+,10-/m0/s1
InChIKeyDSRZCIJRVMDYDF-WDQPUEAGSA-N
XLogP-2.29
TPSA162.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 5-2.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 (2R,3R,4R,5S)-5-(2-methyl-4-nitroimidazol-1-yl)hexane-1,2,3,4,6-pentol?
The IUPAC name of (2R,3R,4R,5S)-5-(2-methyl-4-nitroimidazol-1-yl)hexane-1,2,3,4,6-pentol (CID 102349769) is (2R,3R,4R,5S)-5-(2-methyl-4-nitroimidazol-1-yl)hexane-1,2,3,4,6-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-5-(2-methyl-4-nitroimidazol-1-yl)hexane-1,2,3,4,6-pentol?
The canonical SMILES for (2R,3R,4R,5S)-5-(2-methyl-4-nitroimidazol-1-yl)hexane-1,2,3,4,6-pentol is Cc1nc([N+](=O)[O-])cn1[C@@H](CO)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-5-(2-methyl-4-nitroimidazol-1-yl)hexane-1,2,3,4,6-pentol?
The InChIKey is DSRZCIJRVMDYDF-WDQPUEAGSA-N. The full InChI is InChI=1S/C10H17N3O7/c1-5-11-8(13(19)20)2-12(5)6(3-14)9(17)10(18)7(16)4-15/h2,6-7,9-10,14-18H,3-4H2,1H3/t6-,7+,9+,10-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-5-(2-methyl-4-nitroimidazol-1-yl)hexane-1,2,3,4,6-pentol?
(2R,3R,4R,5S)-5-(2-methyl-4-nitroimidazol-1-yl)hexane-1,2,3,4,6-pentol has a molecular weight of 291.26 g/mol, XLogP of -2.29, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-(2-methyl-4-nitroimidazol-1-yl)hexane-1,2,3,4,6-pentol is sourced from PubChem (CID 102349769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).