(2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol

C16H22ClN5O2S — CID 46238303

IUPAC(2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol
SMILESC[C@H]1S[C@H](n2cnc3c(NC4CCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H22ClN5O2S/c1-8-11(23)12(24)15(25-8)22-7-18-10-13(20-16(17)21-14(10)22)19-9-5-3-2-4-6-9/h7-9,11-12,15,23-24H,2-6H2,1H3,(H,19,20,21)/t8-,11-,12-,15+/m1/s1
InChIKeyZTFQOBPUCXJIFS-NBZZCRHSSA-N
MW383.91 g/mol
LogP2.58
Rot. Bonds3

About (2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol

(2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol (PubChem CID 46238303) has the molecular formula C16H22ClN5O2S and a molecular weight of 383.91 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol
PubChem CID46238303
Molecular FormulaC16H22ClN5O2S
Molecular Weight383.91 g/mol
Exact Mass383.12
IUPAC Name(2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol
SMILESC[C@H]1S[C@H](n2cnc3c(NC4CCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H22ClN5O2S/c1-8-11(23)12(24)15(25-8)22-7-18-10-13(20-16(17)21-14(10)22)19-9-5-3-2-4-6-9/h7-9,11-12,15,23-24H,2-6H2,1H3,(H,19,20,21)/t8-,11-,12-,15+/m1/s1
InChIKeyZTFQOBPUCXJIFS-NBZZCRHSSA-N
XLogP2.58
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.91
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 123459767
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
(2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol
CID 91593184
1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine
CID 59343091
(2R,3R,4R,5S)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(chloromethyl)-3-methyloxolane-3,4-diol
CID 42625615
2-chloro-N-cyclopentyl-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-amine
CID 130438293
[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 166644816
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
[2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 157258045
[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid
CID 147817158
benzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate
CID 86643999

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol (CID 46238303) is (2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol is C[C@H]1S[C@H](n2cnc3c(NC4CCCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol?
The InChIKey is ZTFQOBPUCXJIFS-NBZZCRHSSA-N. The full InChI is InChI=1S/C16H22ClN5O2S/c1-8-11(23)12(24)15(25-8)22-7-18-10-13(20-16(17)21-14(10)22)19-9-5-3-2-4-6-9/h7-9,11-12,15,23-24H,2-6H2,1H3,(H,19,20,21)/t8-,11-,12-,15+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol?
(2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol has a molecular weight of 383.91 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methylthiolane-3,4-diol is sourced from PubChem (CID 46238303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).