6-[(2S,3R)-2,4-dihydroxy-3-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C14H21N3O12 — CID 163815874

IUPAC6-[(2S,3R)-2,4-dihydroxy-3-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(OC[C@H](O)[C@@H](CO)OCn2ccnc2[N+](=O)[O-])C(O)C(O)C1O
InChIInChI=1S/C14H21N3O12/c18-3-7(28-5-16-2-1-15-14(16)17(25)26)6(19)4-27-13-10(22)8(20)9(21)11(29-13)12(23)24/h1-2,6-11,13,18-22H,3-5H2,(H,23,24)/t6-,7+,8?,9?,10?,11?,13?/m0/s1
InChIKeyNRGTZBQQTXBPRJ-KPMWLMEISA-N
MW423.33 g/mol
LogP-3.60
Rot. Bonds10

About 6-[(2S,3R)-2,4-dihydroxy-3-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[(2S,3R)-2,4-dihydroxy-3-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163815874) has the molecular formula C14H21N3O12 and a molecular weight of 423.33 g/mol. Its IUPAC name is 6-[(2S,3R)-2,4-dihydroxy-3-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[(2S,3R)-2,4-dihydroxy-3-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID163815874
Molecular FormulaC14H21N3O12
Molecular Weight423.33 g/mol
Exact Mass423.11
IUPAC Name6-[(2S,3R)-2,4-dihydroxy-3-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(OC[C@H](O)[C@@H](CO)OCn2ccnc2[N+](=O)[O-])C(O)C(O)C1O
InChIInChI=1S/C14H21N3O12/c18-3-7(28-5-16-2-1-15-14(16)17(25)26)6(19)4-27-13-10(22)8(20)9(21)11(29-13)12(23)24/h1-2,6-11,13,18-22H,3-5H2,(H,23,24)/t6-,7+,8?,9?,10?,11?,13?/m0/s1
InChIKeyNRGTZBQQTXBPRJ-KPMWLMEISA-N
XLogP-3.60
TPSA227.10 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500423.33
LogP ≤ 5-3.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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 6-[(2S,3R)-2,4-dihydroxy-3-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[(2S,3R)-2,4-dihydroxy-3-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163815874) is 6-[(2S,3R)-2,4-dihydroxy-3-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[(2S,3R)-2,4-dihydroxy-3-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[(2S,3R)-2,4-dihydroxy-3-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1OC(OC[C@H](O)[C@@H](CO)OCn2ccnc2[N+](=O)[O-])C(O)C(O)C1O.
What is the InChIKey of 6-[(2S,3R)-2,4-dihydroxy-3-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is NRGTZBQQTXBPRJ-KPMWLMEISA-N. The full InChI is InChI=1S/C14H21N3O12/c18-3-7(28-5-16-2-1-15-14(16)17(25)26)6(19)4-27-13-10(22)8(20)9(21)11(29-13)12(23)24/h1-2,6-11,13,18-22H,3-5H2,(H,23,24)/t6-,7+,8?,9?,10?,11?,13?/m0/s1.
What are the key properties of 6-[(2S,3R)-2,4-dihydroxy-3-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[(2S,3R)-2,4-dihydroxy-3-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 423.33 g/mol, XLogP of -3.60, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3R)-2,4-dihydroxy-3-[(2-nitroimidazol-1-yl)methoxy]butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163815874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).