(1R,2S,3R)-1-[2-(5-methyl-4-nitro-1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrochloride

C11H15ClN4O7 — CID 135998761

IUPAC(1R,2S,3R)-1-[2-(5-methyl-4-nitro-1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrochloride
SMILESCc1onc(-c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C11H14N4O7.ClH/c1-4-8(15(20)21)7(14-22-4)11-12-2-5(13-11)9(18)10(19)6(17)3-16;/h2,6,9-10,16-19H,3H2,1H3,(H,12,13);1H/t6-,9-,10-;/m1./s1
InChIKeyZPANBPZPQCRSIE-PUOQQAPDSA-N
MW350.72 g/mol
LogP-0.55
Rot. Bonds6

About (1R,2S,3R)-1-[2-(5-methyl-4-nitro-1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrochloride

(1R,2S,3R)-1-[2-(5-methyl-4-nitro-1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrochloride (PubChem CID 135998761) has the molecular formula C11H15ClN4O7 and a molecular weight of 350.72 g/mol. Its IUPAC name is (1R,2S,3R)-1-[2-(5-methyl-4-nitro-1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrochloride.

Molecular Properties

Compound Name(1R,2S,3R)-1-[2-(5-methyl-4-nitro-1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrochloride
PubChem CID135998761
Molecular FormulaC11H15ClN4O7
Molecular Weight350.72 g/mol
Exact Mass350.06
IUPAC Name(1R,2S,3R)-1-[2-(5-methyl-4-nitro-1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrochloride
SMILESCc1onc(-c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C11H14N4O7.ClH/c1-4-8(15(20)21)7(14-22-4)11-12-2-5(13-11)9(18)10(19)6(17)3-16;/h2,6,9-10,16-19H,3H2,1H3,(H,12,13);1H/t6-,9-,10-;/m1./s1
InChIKeyZPANBPZPQCRSIE-PUOQQAPDSA-N
XLogP-0.55
TPSA178.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.72
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-[2-(5-methyl-4-nitro-1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrochloride?
The IUPAC name of (1R,2S,3R)-1-[2-(5-methyl-4-nitro-1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrochloride (CID 135998761) is (1R,2S,3R)-1-[2-(5-methyl-4-nitro-1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrochloride.
What is the SMILES notation for (1R,2S,3R)-1-[2-(5-methyl-4-nitro-1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrochloride?
The canonical SMILES for (1R,2S,3R)-1-[2-(5-methyl-4-nitro-1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrochloride is Cc1onc(-c2ncc([C@@H](O)[C@H](O)[C@H](O)CO)[nH]2)c1[N+](=O)[O-].Cl.
What is the InChIKey of (1R,2S,3R)-1-[2-(5-methyl-4-nitro-1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrochloride?
The InChIKey is ZPANBPZPQCRSIE-PUOQQAPDSA-N. The full InChI is InChI=1S/C11H14N4O7.ClH/c1-4-8(15(20)21)7(14-22-4)11-12-2-5(13-11)9(18)10(19)6(17)3-16;/h2,6,9-10,16-19H,3H2,1H3,(H,12,13);1H/t6-,9-,10-;/m1./s1.
What are the key properties of (1R,2S,3R)-1-[2-(5-methyl-4-nitro-1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrochloride?
(1R,2S,3R)-1-[2-(5-methyl-4-nitro-1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrochloride has a molecular weight of 350.72 g/mol, XLogP of -0.55, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-[2-(5-methyl-4-nitro-1,2-oxazol-3-yl)-1H-imidazol-5-yl]butane-1,2,3,4-tetrol;hydrochloride is sourced from PubChem (CID 135998761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).