[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-nitroimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

C8H12N3O9P — CID 44564378

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-nitroimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=[N+]([O-])c1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cn1
InChIInChI=1S/C8H12N3O9P/c12-6-4(2-19-21(16,17)18)20-8(7(6)13)10-1-5(9-3-10)11(14)15/h1,3-4,6-8,12-13H,2H2,(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyXMHFVPLENCGVAN-XVFCMESISA-N
MW325.17 g/mol
LogP-1.48
Rot. Bonds5

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-nitroimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-nitroimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 44564378) has the molecular formula C8H12N3O9P and a molecular weight of 325.17 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-nitroimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-nitroimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID44564378
Molecular FormulaC8H12N3O9P
Molecular Weight325.17 g/mol
Exact Mass325.03
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-nitroimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILESO=[N+]([O-])c1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cn1
InChIInChI=1S/C8H12N3O9P/c12-6-4(2-19-21(16,17)18)20-8(7(6)13)10-1-5(9-3-10)11(14)15/h1,3-4,6-8,12-13H,2H2,(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyXMHFVPLENCGVAN-XVFCMESISA-N
XLogP-1.48
TPSA177.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-Aminoimidazole ribonucleotide
CID 161500
5-Aminoimidazole Ribonucleoside
CID 448820
((2R,3S,4R,5R)-5-(5-Amino-4-nitro-1H-imidazol-1-YL)-3,4-dihydroxytetrahydrofuran-2-YL)methyl dihydrogen phosphate
CID 9547899
Fluoroazomycin Arabinoside F-18
CID 2826728
Fluoroazomycin arabinoside
CID 10083297
N5-carboxyaminoimidazole ribonucleotide
CID 25201011
5-amino-1-(5-phosphonato-D-ribosyl)imidazol-3-ium
CID 45266696
5-carboxyamino-1-(5-phospho-D-ribosyl)imidazole
CID 23657851
5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-)
CID 25202011
5-amino-1-(5-phosphonato-beta-D-ribosyl)imidazol-3-ium
CID 44229244
2-Nitro-1-beta-D-ribofuranosyl-1H-imidazole
CID 87043
1-(beta-D-Arabinofuranosyl)-2-nitroimidazole
CID 11791428

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-nitroimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-nitroimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 44564378) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-nitroimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-nitroimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-nitroimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is O=[N+]([O-])c1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cn1.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-nitroimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is XMHFVPLENCGVAN-XVFCMESISA-N. The full InChI is InChI=1S/C8H12N3O9P/c12-6-4(2-19-21(16,17)18)20-8(7(6)13)10-1-5(9-3-10)11(14)15/h1,3-4,6-8,12-13H,2H2,(H2,16,17,18)/t4-,6-,7-,8-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-nitroimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-nitroimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 325.17 g/mol, XLogP of -1.48, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-nitroimidazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 44564378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).