(2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C15H20ClN5O5 — CID 59035052

IUPAC(2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4CCC(O)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H20ClN5O5/c16-15-18-12(20-3-1-7(23)2-4-20)9-13(19-15)21(6-17-9)14-11(25)10(24)8(5-22)26-14/h6-8,10-11,14,22-25H,1-5H2/t8-,10-,11-,14-/m1/s1
InChIKeyDSLBNLJAWVOYJD-IDTAVKCVSA-N
MW385.81 g/mol
LogP-0.95
Rot. Bonds3

About (2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 59035052) has the molecular formula C15H20ClN5O5 and a molecular weight of 385.81 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID59035052
Molecular FormulaC15H20ClN5O5
Molecular Weight385.81 g/mol
Exact Mass385.12
IUPAC Name(2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N4CCC(O)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H20ClN5O5/c16-15-18-12(20-3-1-7(23)2-4-20)9-13(19-15)21(6-17-9)14-11(25)10(24)8(5-22)26-14/h6-8,10-11,14,22-25H,1-5H2/t8-,10-,11-,14-/m1/s1
InChIKeyDSLBNLJAWVOYJD-IDTAVKCVSA-N
XLogP-0.95
TPSA136.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(3R,4S,5R)-2-(2-chloro-6-pyrrolidin-1-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90702412
(2R,3R,4S,5R)-2-(2-chloro-6-spiro[indene-2,4'-piperidine]-1'-ylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 175768610
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(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,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2R,5R)-2-[2-chloro-6-(2-phenylpiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174010479
(2R,3S,4R)-2-(hydroxymethyl)-5-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)purin-9-yl]oxolane-3,4-diol
CID 11582494
2-[2-chloro-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]piperidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163377818
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-(6-piperidin-1-ylpurin-9-yl)oxolane-3,4-diol
CID 928080
[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 154988330

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 59035052) is (2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(N4CCC(O)CC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is DSLBNLJAWVOYJD-IDTAVKCVSA-N. The full InChI is InChI=1S/C15H20ClN5O5/c16-15-18-12(20-3-1-7(23)2-4-20)9-13(19-15)21(6-17-9)14-11(25)10(24)8(5-22)26-14/h6-8,10-11,14,22-25H,1-5H2/t8-,10-,11-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 385.81 g/mol, XLogP of -0.95, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2-chloro-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 59035052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).