(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-phenyl-1H-pyrazol-5-yl)oxane-3,4,5-triol

C15H18N2O5 — CID 127028135

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-phenyl-1H-pyrazol-5-yl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(-c3ccccc3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H18N2O5/c18-7-11-12(19)13(20)14(21)15(22-11)10-6-9(16-17-10)8-4-2-1-3-5-8/h1-6,11-15,18-21H,7H2,(H,16,17)/t11-,12-,13+,14-,15+/m1/s1
InChIKeyDOBKIBOERFAOJQ-QMIVOQANSA-N
MW306.32 g/mol
LogP-0.41
Rot. Bonds3

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-phenyl-1H-pyrazol-5-yl)oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-phenyl-1H-pyrazol-5-yl)oxane-3,4,5-triol (PubChem CID 127028135) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-phenyl-1H-pyrazol-5-yl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-phenyl-1H-pyrazol-5-yl)oxane-3,4,5-triol
PubChem CID127028135
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-phenyl-1H-pyrazol-5-yl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(-c3ccccc3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H18N2O5/c18-7-11-12(19)13(20)14(21)15(22-11)10-6-9(16-17-10)8-4-2-1-3-5-8/h1-6,11-15,18-21H,7H2,(H,16,17)/t11-,12-,13+,14-,15+/m1/s1
InChIKeyDOBKIBOERFAOJQ-QMIVOQANSA-N
XLogP-0.41
TPSA118.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-phenyl-1H-pyrazol-5-yl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-phenyl-1H-pyrazol-5-yl)oxane-3,4,5-triol (CID 127028135) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-phenyl-1H-pyrazol-5-yl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-phenyl-1H-pyrazol-5-yl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-phenyl-1H-pyrazol-5-yl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc(-c3ccccc3)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-phenyl-1H-pyrazol-5-yl)oxane-3,4,5-triol?
The InChIKey is DOBKIBOERFAOJQ-QMIVOQANSA-N. The full InChI is InChI=1S/C15H18N2O5/c18-7-11-12(19)13(20)14(21)15(22-11)10-6-9(16-17-10)8-4-2-1-3-5-8/h1-6,11-15,18-21H,7H2,(H,16,17)/t11-,12-,13+,14-,15+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-phenyl-1H-pyrazol-5-yl)oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-phenyl-1H-pyrazol-5-yl)oxane-3,4,5-triol has a molecular weight of 306.32 g/mol, XLogP of -0.41, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-phenyl-1H-pyrazol-5-yl)oxane-3,4,5-triol is sourced from PubChem (CID 127028135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).