(2R,3S,4R,5R)-2-[dideuterio(hydroxy)methyl]-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol

C8H11N3O6 — CID 11334101

IUPAC(2R,3S,4R,5R)-2-[dideuterio(hydroxy)methyl]-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol
SMILES[2H]C([2H])(O)[C@H]1O[C@@H](n2cncc2[N+](=O)[O-])[C@H](O)[C@@H]1O
InChIInChI=1S/C8H11N3O6/c12-2-4-6(13)7(14)8(17-4)10-3-9-1-5(10)11(15)16/h1,3-4,6-8,12-14H,2H2/t4-,6-,7-,8-/m1/s1/i2D2
InChIKeyMNKZJKGAWFXTBY-WRJTZIIPSA-N
MW247.20 g/mol
LogP-1.60
Rot. Bonds3

About (2R,3S,4R,5R)-2-[dideuterio(hydroxy)methyl]-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[dideuterio(hydroxy)methyl]-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol (PubChem CID 11334101) has the molecular formula C8H11N3O6 and a molecular weight of 247.20 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[dideuterio(hydroxy)methyl]-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[dideuterio(hydroxy)methyl]-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol
PubChem CID11334101
Molecular FormulaC8H11N3O6
Molecular Weight247.20 g/mol
Exact Mass247.08
IUPAC Name(2R,3S,4R,5R)-2-[dideuterio(hydroxy)methyl]-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol
SMILES[2H]C([2H])(O)[C@H]1O[C@@H](n2cncc2[N+](=O)[O-])[C@H](O)[C@@H]1O
InChIInChI=1S/C8H11N3O6/c12-2-4-6(13)7(14)8(17-4)10-3-9-1-5(10)11(15)16/h1,3-4,6-8,12-14H,2H2/t4-,6-,7-,8-/m1/s1/i2D2
InChIKeyMNKZJKGAWFXTBY-WRJTZIIPSA-N
XLogP-1.60
TPSA130.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
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,3S,4R,5R)-2-(hydroxy(113C)methyl)-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol
CID 11184159
(2R,3R,4S,5R)-2-deuterio-5-(hydroxymethyl)-2-(5-nitroimidazol-1-yl)oxolane-3,4-diol
CID 11425110
(2R,3R,4S,5R)-2-(5-chloro-4-nitroimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 15137881
(2R,3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)(313C)oxolane-3,4-diol
CID 11401650
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine
CID 67359791
(2R,3S,4R)-2-(hydroxymethyl)-5-(4-nitroimidazol-1-yl)oxolane-3,4-diol
CID 11481961
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-(6-nitropurin-9-yl)oxolane-3,4-diol
CID 11392325
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione
CID 146316941
(2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol
CID 71449630
ethane;1-methyl-5-nitroimidazole
CID 91075194
1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-nitropyrazole-5-carboxamide
CID 23269148
[(2R,3S,4R,5R)-5-(5-aminoimidazol-1-yl)-3,4-dihydroxy(413C)oxolan-2-yl]methyl dihydrogen phosphate
CID 11335428

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[dideuterio(hydroxy)methyl]-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[dideuterio(hydroxy)methyl]-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol (CID 11334101) is (2R,3S,4R,5R)-2-[dideuterio(hydroxy)methyl]-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[dideuterio(hydroxy)methyl]-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[dideuterio(hydroxy)methyl]-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol is [2H]C([2H])(O)[C@H]1O[C@@H](n2cncc2[N+](=O)[O-])[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[dideuterio(hydroxy)methyl]-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol?
The InChIKey is MNKZJKGAWFXTBY-WRJTZIIPSA-N. The full InChI is InChI=1S/C8H11N3O6/c12-2-4-6(13)7(14)8(17-4)10-3-9-1-5(10)11(15)16/h1,3-4,6-8,12-14H,2H2/t4-,6-,7-,8-/m1/s1/i2D2.
What are the key properties of (2R,3S,4R,5R)-2-[dideuterio(hydroxy)methyl]-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[dideuterio(hydroxy)methyl]-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol has a molecular weight of 247.20 g/mol, XLogP of -1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[dideuterio(hydroxy)methyl]-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 11334101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).