5-(6-chloropurin-7-yl)-1,3-oxathiolane-2-carboxylic acid

C9H7ClN4O3S — CID 22607104

IUPAC5-(6-chloropurin-7-yl)-1,3-oxathiolane-2-carboxylic acid
SMILESO=C(O)C1OC(n2cnc3ncnc(Cl)c32)CS1
InChIInChI=1S/C9H7ClN4O3S/c10-6-5-7(12-2-11-6)13-3-14(5)4-1-18-9(17-4)8(15)16/h2-4,9H,1H2,(H,15,16)
InChIKeySOKMOXFVKJZHRS-UHFFFAOYSA-N
MW286.70 g/mol
LogP1.15
Rot. Bonds2

About 5-(6-chloropurin-7-yl)-1,3-oxathiolane-2-carboxylic acid

5-(6-chloropurin-7-yl)-1,3-oxathiolane-2-carboxylic acid (PubChem CID 22607104) has the molecular formula C9H7ClN4O3S and a molecular weight of 286.70 g/mol. Its IUPAC name is 5-(6-chloropurin-7-yl)-1,3-oxathiolane-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-chloropurin-7-yl)-1,3-oxathiolane-2-carboxylic acid
PubChem CID22607104
Molecular FormulaC9H7ClN4O3S
Molecular Weight286.70 g/mol
Exact Mass285.99
IUPAC Name5-(6-chloropurin-7-yl)-1,3-oxathiolane-2-carboxylic acid
SMILESO=C(O)C1OC(n2cnc3ncnc(Cl)c32)CS1
InChIInChI=1S/C9H7ClN4O3S/c10-6-5-7(12-2-11-6)13-3-14(5)4-1-18-9(17-4)8(15)16/h2-4,9H,1H2,(H,15,16)
InChIKeySOKMOXFVKJZHRS-UHFFFAOYSA-N
XLogP1.15
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.70
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S,5S)-5-(6-chloropurin-9-yl)-1,3-oxathiolane-2-carboxylate
CID 22857236
[(2S,5R)-5-(6-chloropurin-9-yl)-1,3-oxathiolan-2-yl]methyl benzoate
CID 11326379
(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid;(Z)-but-2-enedioic acid
CID 68943049
[(2S,3R,5R)-5-(6-aminopurin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]methanol
CID 14840724
tert-butyl (2R,5S)-2-(6-chloropurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71462919
(2R,3S)-5-(2,6-dichloropurin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 88905234
tert-butyl-[[(1R,2S,4S,5S)-4-(6-chloropurin-7-yl)-5-fluoro-3-oxabicyclo[3.2.0]heptan-2-yl]methoxy]-dimethylsilane
CID 53376197
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-methyloxolan-3-ol
CID 10706154
6-chloro-7-[(1S,2S,5S)-5-(phenylmethoxymethyl)-2-bicyclo[3.1.0]hexanyl]purine
CID 10428256
6-chloro-7-[(2S,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine
CID 10792021
7-bromo-4-chloropyrrolo[3,2-d]pyrimidine-5-carboxylic acid
CID 175332048
(3aR,4R,6S)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 134692425

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloropurin-7-yl)-1,3-oxathiolane-2-carboxylic acid?
The IUPAC name of 5-(6-chloropurin-7-yl)-1,3-oxathiolane-2-carboxylic acid (CID 22607104) is 5-(6-chloropurin-7-yl)-1,3-oxathiolane-2-carboxylic acid.
What is the SMILES notation for 5-(6-chloropurin-7-yl)-1,3-oxathiolane-2-carboxylic acid?
The canonical SMILES for 5-(6-chloropurin-7-yl)-1,3-oxathiolane-2-carboxylic acid is O=C(O)C1OC(n2cnc3ncnc(Cl)c32)CS1.
What is the InChIKey of 5-(6-chloropurin-7-yl)-1,3-oxathiolane-2-carboxylic acid?
The InChIKey is SOKMOXFVKJZHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O3S/c10-6-5-7(12-2-11-6)13-3-14(5)4-1-18-9(17-4)8(15)16/h2-4,9H,1H2,(H,15,16).
What are the key properties of 5-(6-chloropurin-7-yl)-1,3-oxathiolane-2-carboxylic acid?
5-(6-chloropurin-7-yl)-1,3-oxathiolane-2-carboxylic acid has a molecular weight of 286.70 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloropurin-7-yl)-1,3-oxathiolane-2-carboxylic acid is sourced from PubChem (CID 22607104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).