[(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol

C9H9ClN4O2S — CID 54345493

IUPAC[(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol
SMILESOC[C@H]1OC[C@H](n2cnc3c(Cl)ncnc32)S1
InChIInChI=1S/C9H9ClN4O2S/c10-8-7-9(12-3-11-8)14(4-13-7)5-2-16-6(1-15)17-5/h3-6,15H,1-2H2/t5-,6+/m1/s1
InChIKeyUCAKLYVNTOXEBS-RITPCOANSA-N
MW272.72 g/mol
LogP1.06
Rot. Bonds2

About [(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol

[(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol (PubChem CID 54345493) has the molecular formula C9H9ClN4O2S and a molecular weight of 272.72 g/mol. Its IUPAC name is [(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol
PubChem CID54345493
Molecular FormulaC9H9ClN4O2S
Molecular Weight272.72 g/mol
Exact Mass272.01
IUPAC Name[(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol
SMILESOC[C@H]1OC[C@H](n2cnc3c(Cl)ncnc32)S1
InChIInChI=1S/C9H9ClN4O2S/c10-8-7-9(12-3-11-8)14(4-13-7)5-2-16-6(1-15)17-5/h3-6,15H,1-2H2/t5-,6+/m1/s1
InChIKeyUCAKLYVNTOXEBS-RITPCOANSA-N
XLogP1.06
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.72
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
[4-(6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145902
(4R)-4-(6-chloropurin-9-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87802918
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
[(2R,3S)-2-(6-chloropurin-9-yl)thiolan-3-yl]methanol
CID 10468389
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
(1R,2R,3S,5S)-2-(6-chloropurin-9-yl)-3,5-bis(hydroxymethyl)cyclopentan-1-ol
CID 101423148
2-[(2S,3R)-3-(6-chloropurin-9-yl)oxolan-2-yl]ethanol
CID 102417514
[(1S,2S,4R,5R)-4-(6-chloropurin-9-yl)-3-oxabicyclo[3.2.0]hept-6-en-2-yl]methanol
CID 53375978
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505
(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415
(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162030901

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol?
The IUPAC name of [(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol (CID 54345493) is [(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol.
What is the SMILES notation for [(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol?
The canonical SMILES for [(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol is OC[C@H]1OC[C@H](n2cnc3c(Cl)ncnc32)S1.
What is the InChIKey of [(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol?
The InChIKey is UCAKLYVNTOXEBS-RITPCOANSA-N. The full InChI is InChI=1S/C9H9ClN4O2S/c10-8-7-9(12-3-11-8)14(4-13-7)5-2-16-6(1-15)17-5/h3-6,15H,1-2H2/t5-,6+/m1/s1.
What are the key properties of [(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol?
[(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol has a molecular weight of 272.72 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methanol is sourced from PubChem (CID 54345493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).