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

C21H21ClN2O5S — CID 66620067

IUPAC(3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2ccc(Cl)c(Cc3ccc(-c4ncccn4)s3)c2)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C21H21ClN2O5S/c22-14-4-2-11(20-19(28)18(27)17(26)15(10-25)29-20)8-12(14)9-13-3-5-16(30-13)21-23-6-1-7-24-21/h1-8,15,17-20,25-28H,9-10H2/t15?,17-,18?,19-,20?/m1/s1
InChIKeyIQUCKCHHTGLTSD-SFLDMRBISA-N
MW448.93 g/mol
LogP1.96
Rot. Bonds5

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

(3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 66620067) has the molecular formula C21H21ClN2O5S and a molecular weight of 448.93 g/mol. Its IUPAC name is (3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID66620067
Molecular FormulaC21H21ClN2O5S
Molecular Weight448.93 g/mol
Exact Mass448.09
IUPAC Name(3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2ccc(Cl)c(Cc3ccc(-c4ncccn4)s3)c2)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C21H21ClN2O5S/c22-14-4-2-11(20-19(28)18(27)17(26)15(10-25)29-20)8-12(14)9-13-3-5-16(30-13)21-23-6-1-7-24-21/h1-8,15,17-20,25-28H,9-10H2/t15?,17-,18?,19-,20?/m1/s1
InChIKeyIQUCKCHHTGLTSD-SFLDMRBISA-N
XLogP1.96
TPSA115.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide
CID 66607236
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyrazol-1-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71770820
dipotassium;5-[5-[[2-chloro-5-[(3R,4S,5S,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]phenyl]methyl]thiophen-2-yl]-2-fluoropyridine;(3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-fluoro-3-pyridinyl)thiophen-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;iodomethane;iodide
CID 159123266
(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-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46229316
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763
2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 130316119
(2S,3R,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971378
(2S,3R,5R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169435610
(2S,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66576978
(2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11201648
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentyl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46229240

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 66620067) is (3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(c2ccc(Cl)c(Cc3ccc(-c4ncccn4)s3)c2)[C@H](O)C(O)[C@@H]1O.
What is the InChIKey of (3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is IQUCKCHHTGLTSD-SFLDMRBISA-N. The full InChI is InChI=1S/C21H21ClN2O5S/c22-14-4-2-11(20-19(28)18(27)17(26)15(10-25)29-20)8-12(14)9-13-3-5-16(30-13)21-23-6-1-7-24-21/h1-8,15,17-20,25-28H,9-10H2/t15?,17-,18?,19-,20?/m1/s1.
What are the key properties of (3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 448.93 g/mol, XLogP of 1.96, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 66620067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).