(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H25ClN2O5 — CID 71085540

IUPAC(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCn1cnc(C#Cc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)ccc3Cl)cc2)c1
InChIInChI=1S/C25H25ClN2O5/c1-28-12-19(27-14-28)8-6-15-2-4-16(5-3-15)10-18-11-17(7-9-20(18)26)25-24(32)23(31)22(30)21(13-29)33-25/h2-5,7,9,11-12,14,21-25,29-32H,10,13H2,1H3/t21-,22-,23?,24-,25+/m1/s1
InChIKeyGVTPVTRJGXPTTO-ZJNKMKHDSA-N
MW468.94 g/mol
LogP1.58
Rot. Bonds4

About (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71085540) has the molecular formula C25H25ClN2O5 and a molecular weight of 468.94 g/mol. Its IUPAC name is (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71085540
Molecular FormulaC25H25ClN2O5
Molecular Weight468.94 g/mol
Exact Mass468.15
IUPAC Name(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCn1cnc(C#Cc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)ccc3Cl)cc2)c1
InChIInChI=1S/C25H25ClN2O5/c1-28-12-19(27-14-28)8-6-15-2-4-16(5-3-15)10-18-11-17(7-9-20(18)26)25-24(32)23(31)22(30)21(13-29)33-25/h2-5,7,9,11-12,14,21-25,29-32H,10,13H2,1H3/t21-,22-,23?,24-,25+/m1/s1
InChIKeyGVTPVTRJGXPTTO-ZJNKMKHDSA-N
XLogP1.58
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59426745
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(6-ethoxypyridazin-3-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143282381
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11697415
(3R,5S,6R)-2-[4-chloro-3-[[4-(3-methoxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143242989
2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78011482
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-hydroxyoxan-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143726260
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[(3S)-oxolan-3-yl]ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267184
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
5-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]-1-methylpyridin-2-one
CID 70857322
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15953794
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71085540) is (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cn1cnc(C#Cc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)ccc3Cl)cc2)c1.
What is the InChIKey of (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GVTPVTRJGXPTTO-ZJNKMKHDSA-N. The full InChI is InChI=1S/C25H25ClN2O5/c1-28-12-19(27-14-28)8-6-15-2-4-16(5-3-15)10-18-11-17(7-9-20(18)26)25-24(32)23(31)22(30)21(13-29)33-25/h2-5,7,9,11-12,14,21-25,29-32H,10,13H2,1H3/t21-,22-,23?,24-,25+/m1/s1.
What are the key properties of (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 468.94 g/mol, XLogP of 1.58, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6R)-2-[4-chloro-3-[[4-[2-(1-methylimidazol-4-yl)ethynyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71085540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).