(2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol

C8H11N3O6 — CID 142547181

IUPAC(2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1ncc(C2O[C@H](CO)[C@@H](O)[C@@H]2O)[nH]1
InChIInChI=1S/C8H11N3O6/c12-2-4-5(13)6(14)7(17-4)3-1-9-8(10-3)11(15)16/h1,4-7,12-14H,2H2,(H,9,10)/t4-,5-,6+,7?/m1/s1
InChIKeyIDTFOBBCDCMVRT-FTFTVQOISA-N
MW245.19 g/mol
LogP-1.53
Rot. Bonds3

About (2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol

(2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol (PubChem CID 142547181) has the molecular formula C8H11N3O6 and a molecular weight of 245.19 g/mol. Its IUPAC name is (2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol
PubChem CID142547181
Molecular FormulaC8H11N3O6
Molecular Weight245.19 g/mol
Exact Mass245.06
IUPAC Name(2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1ncc(C2O[C@H](CO)[C@@H](O)[C@@H]2O)[nH]1
InChIInChI=1S/C8H11N3O6/c12-2-4-5(13)6(14)7(17-4)3-1-9-8(10-3)11(15)16/h1,4-7,12-14H,2H2,(H,9,10)/t4-,5-,6+,7?/m1/s1
InChIKeyIDTFOBBCDCMVRT-FTFTVQOISA-N
XLogP-1.53
TPSA141.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 5-1.53
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

(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-indol-2-yl)oxolane-3,4-diol
CID 67175144
(3R,4S,5R)-2-(4-amino-5-nitropyrimidin-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154315682
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-nitro-1H-pyrrol-3-yl)oxolane-3,4-diol
CID 90014729
(3R,4S,5R)-2-(5-amino-1H-imidazol-2-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67171845
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(4-methyl-1H-imidazol-5-yl)oxolane-3,4-diol
CID 135522006
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrimidin-2-one
CID 118005028
5-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1H-pyrazin-2-one
CID 118005201
(2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol
CID 69486201
(2R,3S,4R)-2-(hydroxymethyl)-5-(1H-indol-2-yl)oxolane-3,4-diol
CID 11736785
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol
CID 101235214
(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;2-nitro-1H-pyrrole
CID 67980935
2-amino-5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-6-thione
CID 169423588

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol (CID 142547181) is (2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol is O=[N+]([O-])c1ncc(C2O[C@H](CO)[C@@H](O)[C@@H]2O)[nH]1.
What is the InChIKey of (2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol?
The InChIKey is IDTFOBBCDCMVRT-FTFTVQOISA-N. The full InChI is InChI=1S/C8H11N3O6/c12-2-4-5(13)6(14)7(17-4)3-1-9-8(10-3)11(15)16/h1,4-7,12-14H,2H2,(H,9,10)/t4-,5-,6+,7?/m1/s1.
What are the key properties of (2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol?
(2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol has a molecular weight of 245.19 g/mol, XLogP of -1.53, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol is sourced from PubChem (CID 142547181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).