(2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H24ClN5O4S — CID 57032413

IUPAC(2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCN(CC)c1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H24ClN5O4S/c1-3-25(4-2)17-14-18(23-10-22-17)26(19-16(29)15(28)13(9-27)30-19)20(24-14)31-12-7-5-11(21)6-8-12/h5-8,10,13,15-16,19,27-29H,3-4,9H2,1-2H3/t13-,15-,16-,19-/m1/s1
InChIKeyCEPZLYHAASTPBJ-NVQRDWNXSA-N
MW465.96 g/mol
LogP2.09
Rot. Bonds7

About (2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57032413) has the molecular formula C20H24ClN5O4S and a molecular weight of 465.96 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID57032413
Molecular FormulaC20H24ClN5O4S
Molecular Weight465.96 g/mol
Exact Mass465.12
IUPAC Name(2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCN(CC)c1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H24ClN5O4S/c1-3-25(4-2)17-14-18(23-10-22-17)26(19-16(29)15(28)13(9-27)30-19)20(24-14)31-12-7-5-11(21)6-8-12/h5-8,10,13,15-16,19,27-29H,3-4,9H2,1-2H3/t13-,15-,16-,19-/m1/s1
InChIKeyCEPZLYHAASTPBJ-NVQRDWNXSA-N
XLogP2.09
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-[6-(4-chlorophenyl)sulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14803421
(2R,3R,4S,5R)-2-[6,8-bis(methylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57292200
(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57285560
(2R,3R,4R,5R)-5-[6-amino-8-(4-propan-2-ylphenyl)sulfanylpurin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 154166899
(2R,4R,5R)-2-[6-[ethyl(2-hydroxyethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267800
(2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54153923
3-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanylpropanoic acid
CID 54366290
(3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59070010
(2R,3R,4S,5R)-2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 53245295
2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 75988907
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 57032413) is (2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCN(CC)c1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is CEPZLYHAASTPBJ-NVQRDWNXSA-N. The full InChI is InChI=1S/C20H24ClN5O4S/c1-3-25(4-2)17-14-18(23-10-22-17)26(19-16(29)15(28)13(9-27)30-19)20(24-14)31-12-7-5-11(21)6-8-12/h5-8,10,13,15-16,19,27-29H,3-4,9H2,1-2H3/t13-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 465.96 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[8-(4-chlorophenyl)sulfanyl-6-(diethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57032413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).