(2R,3S,4R,5R,6S)-2-[5-fluoro-2-(5-nitrofuran-2-yl)benzimidazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C17H16FN3O8 — CID 10341438

IUPAC(2R,3S,4R,5R,6S)-2-[5-fluoro-2-(5-nitrofuran-2-yl)benzimidazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(-c2nc3cc(F)ccc3n2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)o1
InChIInChI=1S/C17H16FN3O8/c18-7-1-2-9-8(5-7)19-16(10-3-4-12(28-10)21(26)27)20(9)17-15(25)14(24)13(23)11(6-22)29-17/h1-5,11,13-15,17,22-25H,6H2/t11-,13-,14+,15-,17+/m0/s1
InChIKeyWOTSGGIUBKSMEP-FUAJKEFHSA-N
MW409.33 g/mol
LogP0.32
Rot. Bonds4

About (2R,3S,4R,5R,6S)-2-[5-fluoro-2-(5-nitrofuran-2-yl)benzimidazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-[5-fluoro-2-(5-nitrofuran-2-yl)benzimidazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10341438) has the molecular formula C17H16FN3O8 and a molecular weight of 409.33 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-[5-fluoro-2-(5-nitrofuran-2-yl)benzimidazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-[5-fluoro-2-(5-nitrofuran-2-yl)benzimidazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10341438
Molecular FormulaC17H16FN3O8
Molecular Weight409.33 g/mol
Exact Mass409.09
IUPAC Name(2R,3S,4R,5R,6S)-2-[5-fluoro-2-(5-nitrofuran-2-yl)benzimidazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(-c2nc3cc(F)ccc3n2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)o1
InChIInChI=1S/C17H16FN3O8/c18-7-1-2-9-8(5-7)19-16(10-3-4-12(28-10)21(26)27)20(9)17-15(25)14(24)13(23)11(6-22)29-17/h1-5,11,13-15,17,22-25H,6H2/t11-,13-,14+,15-,17+/m0/s1
InChIKeyWOTSGGIUBKSMEP-FUAJKEFHSA-N
XLogP0.32
TPSA164.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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)-2-(hydroxymethyl)-5-(5-nitroindol-1-yl)oxolane-3,4-diol
CID 11197152
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol
CID 10424348
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-nitroindol-1-yl)oxolane-3,4-diol
CID 14703262
acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 21146654
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-nitropyrimidine-2,4-dione
CID 146316941
4-chloro-7-fluoro-2-(5-nitrofuran-2-yl)quinazoline
CID 59743236
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1H-purin-6-one
CID 137081231
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol
CID 3008473
(2R,3S,4R,5R)-2-(hydroxy(113C)methyl)-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol
CID 11184159
5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 22814532
(2R,3R,4S,5R)-2-(8-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 102318068
7,19-difluoro-23-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
CID 11168428

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-[5-fluoro-2-(5-nitrofuran-2-yl)benzimidazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-[5-fluoro-2-(5-nitrofuran-2-yl)benzimidazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10341438) is (2R,3S,4R,5R,6S)-2-[5-fluoro-2-(5-nitrofuran-2-yl)benzimidazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-[5-fluoro-2-(5-nitrofuran-2-yl)benzimidazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-[5-fluoro-2-(5-nitrofuran-2-yl)benzimidazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is O=[N+]([O-])c1ccc(-c2nc3cc(F)ccc3n2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)o1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-[5-fluoro-2-(5-nitrofuran-2-yl)benzimidazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WOTSGGIUBKSMEP-FUAJKEFHSA-N. The full InChI is InChI=1S/C17H16FN3O8/c18-7-1-2-9-8(5-7)19-16(10-3-4-12(28-10)21(26)27)20(9)17-15(25)14(24)13(23)11(6-22)29-17/h1-5,11,13-15,17,22-25H,6H2/t11-,13-,14+,15-,17+/m0/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-[5-fluoro-2-(5-nitrofuran-2-yl)benzimidazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-[5-fluoro-2-(5-nitrofuran-2-yl)benzimidazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 409.33 g/mol, XLogP of 0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-[5-fluoro-2-(5-nitrofuran-2-yl)benzimidazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10341438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).