(2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol

C22H25ClN6O3S — CID 57191238

IUPAC(2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol
SMILESC=C[C@H]1O[C@@H](n2cnc3c(NN4CCC(Sc5ccccc5)CC4)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C22H25ClN6O3S/c1-2-15-17(30)18(31)21(32-15)29-12-24-16-19(25-22(23)26-20(16)29)27-28-10-8-14(9-11-28)33-13-6-4-3-5-7-13/h2-7,12,14-15,17-18,21,30-31H,1,8-11H2,(H,25,26,27)/t15-,17?,18?,21-/m1/s1
InChIKeySMHGYUWMOCYWKB-BDROVNNXSA-N
MW489.00 g/mol
LogP2.87
Rot. Bonds6

About (2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol

(2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol (PubChem CID 57191238) has the molecular formula C22H25ClN6O3S and a molecular weight of 489.00 g/mol. Its IUPAC name is (2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol
PubChem CID57191238
Molecular FormulaC22H25ClN6O3S
Molecular Weight489.00 g/mol
Exact Mass488.14
IUPAC Name(2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol
SMILESC=C[C@H]1O[C@@H](n2cnc3c(NN4CCC(Sc5ccccc5)CC4)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C22H25ClN6O3S/c1-2-15-17(30)18(31)21(32-15)29-12-24-16-19(25-22(23)26-20(16)29)27-28-10-8-14(9-11-28)33-13-6-4-3-5-7-13/h2-7,12,14-15,17-18,21,30-31H,1,8-11H2,(H,25,26,27)/t15-,17?,18?,21-/m1/s1
InChIKeySMHGYUWMOCYWKB-BDROVNNXSA-N
XLogP2.87
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-6-(methoxyamino)purin-9-yl]-5-ethenyloxolane-3,4-diol
CID 23361908
(2R,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 123459767
[(2R,3R,4R,5R)-4-benzoyloxy-5-[2-chloro-6-(methoxyamino)purin-9-yl]-2-ethenyloxolan-3-yl] benzoate
CID 22868440
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 87672546
(3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 134235464
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 10039594
(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
(2R,3S,4R,5R)-2-[2-chloro-6-(pyridin-2-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 87600096
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-ethenyloxolane-3,4-diol
CID 10400520
1-[3-acetyl-2-chloro-9-[(2R,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-2-yl]ethanone
CID 67702435
(2S,3R,4S,5S)-2-[2-chloro-6-[(2-ethoxypyrrolidin-1-yl)amino]purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol
CID 86750100

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol (CID 57191238) is (2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol is C=C[C@H]1O[C@@H](n2cnc3c(NN4CCC(Sc5ccccc5)CC4)nc(Cl)nc32)C(O)C1O.
What is the InChIKey of (2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol?
The InChIKey is SMHGYUWMOCYWKB-BDROVNNXSA-N. The full InChI is InChI=1S/C22H25ClN6O3S/c1-2-15-17(30)18(31)21(32-15)29-12-24-16-19(25-22(23)26-20(16)29)27-28-10-8-14(9-11-28)33-13-6-4-3-5-7-13/h2-7,12,14-15,17-18,21,30-31H,1,8-11H2,(H,25,26,27)/t15-,17?,18?,21-/m1/s1.
What are the key properties of (2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol?
(2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol has a molecular weight of 489.00 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[2-chloro-6-[(4-phenylsulfanylpiperidin-1-yl)amino]purin-9-yl]-5-ethenyloxolane-3,4-diol is sourced from PubChem (CID 57191238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).