ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate

C11H11ClN4O3S — CID 22857236

IUPACethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@H](n2cnc3c(Cl)ncnc32)CS1
InChIInChI=1S/C11H11ClN4O3S/c1-2-18-10(17)11-19-6(3-20-11)16-5-15-7-8(12)13-4-14-9(7)16/h4-6,11H,2-3H2,1H3/t6-,11-/m0/s1
InChIKeyRHHAZNUNCNHSGM-KGFZYKRKSA-N
MW314.75 g/mol
LogP1.63
Rot. Bonds3

About ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate

ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate (PubChem CID 22857236) has the molecular formula C11H11ClN4O3S and a molecular weight of 314.75 g/mol. Its IUPAC name is ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate
PubChem CID22857236
Molecular FormulaC11H11ClN4O3S
Molecular Weight314.75 g/mol
Exact Mass314.02
IUPAC Nameethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@H](n2cnc3c(Cl)ncnc32)CS1
InChIInChI=1S/C11H11ClN4O3S/c1-2-18-10(17)11-19-6(3-20-11)16-5-15-7-8(12)13-4-14-9(7)16/h4-6,11H,2-3H2,1H3/t6-,11-/m0/s1
InChIKeyRHHAZNUNCNHSGM-KGFZYKRKSA-N
XLogP1.63
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 11326379
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
5-(6-chloropurin-7-yl)-1,3-oxathiolane-2-carboxylic acid
CID 22607104
[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate
CID 91374069
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
[4-(6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145902
6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine
CID 150598800
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
ethane;ethyl (E)-3-[5-(6-aminopurin-9-yl)oxolan-2-yl]prop-2-enoate
CID 143062608

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate?
The IUPAC name of ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate (CID 22857236) is ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate?
The canonical SMILES for ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate is CCOC(=O)[C@H]1O[C@H](n2cnc3c(Cl)ncnc32)CS1.
What is the InChIKey of ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate?
The InChIKey is RHHAZNUNCNHSGM-KGFZYKRKSA-N. The full InChI is InChI=1S/C11H11ClN4O3S/c1-2-18-10(17)11-19-6(3-20-11)16-5-15-7-8(12)13-4-14-9(7)16/h4-6,11H,2-3H2,1H3/t6-,11-/m0/s1.
What are the key properties of ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate?
ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate has a molecular weight of 314.75 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 22857236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).