(2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol

C12H13N3O5 — CID 14464884

IUPAC(2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol
SMILESO=[N+]([O-])c1cccc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H13N3O5/c16-5-10-9(17)4-11(20-10)14-6-13-12-7(14)2-1-3-8(12)15(18)19/h1-3,6,9-11,16-17H,4-5H2/t9-,10+,11+/m0/s1
InChIKeyZUIFEFYACWSLQH-HBNTYKKESA-N
MW279.25 g/mol
LogP0.59
Rot. Bonds3

About (2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol

(2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol (PubChem CID 14464884) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is (2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol
PubChem CID14464884
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name(2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol
SMILESO=[N+]([O-])c1cccc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H13N3O5/c16-5-10-9(17)4-11(20-10)14-6-13-12-7(14)2-1-3-8(12)15(18)19/h1-3,6,9-11,16-17H,4-5H2/t9-,10+,11+/m0/s1
InChIKeyZUIFEFYACWSLQH-HBNTYKKESA-N
XLogP0.59
TPSA110.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.59
H-Bond Donors ≤ 52
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,5R)-2-(hydroxymethyl)-5-(4-nitroindol-1-yl)oxolan-3-ol
CID 14081551
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one
CID 10761867
(2R,3S,5R)-5-(4-azidoimidazo[4,5-c]pyridin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 15217056
(2R,3S,5R)-2-(hydroxymethyl)-5-[7-nitro-4-(2,4,6-trimethylphenoxy)imidazo[4,5-c]pyridin-1-yl]oxolan-3-ol
CID 177444563
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-[2-(2-nitrophenyl)propoxymethyl]purin-6-one
CID 58104966
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methylbenzimidazol-5-ol
CID 71099696
9-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione
CID 57169553
(2R,3S,5R)-5-[6-(benzotriazol-1-yloxy)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 86643433
1-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4-nitrobenzimidazole
CID 5156750
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol (CID 14464884) is (2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol is O=[N+]([O-])c1cccc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol?
The InChIKey is ZUIFEFYACWSLQH-HBNTYKKESA-N. The full InChI is InChI=1S/C12H13N3O5/c16-5-10-9(17)4-11(20-10)14-6-13-12-7(14)2-1-3-8(12)15(18)19/h1-3,6,9-11,16-17H,4-5H2/t9-,10+,11+/m0/s1.
What are the key properties of (2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol?
(2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol has a molecular weight of 279.25 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(hydroxymethyl)-5-(4-nitrobenzimidazol-1-yl)oxolan-3-ol is sourced from PubChem (CID 14464884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).