[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate

C14H16Cl2N4O3 — CID 160607707

IUPAC[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C14H16Cl2N4O3/c1-4-9-6(2)10(22-7(3)21)13(23-9)20-12-8(5-17-20)11(15)18-14(16)19-12/h5-6,9-10,13H,4H2,1-3H3/t6-,9-,10-,13+/m1/s1
InChIKeyVYVQXMPERNMQGZ-HPWZHBRHSA-N
MW359.21 g/mol
LogP3.01
Rot. Bonds3

About [(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate

[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate (PubChem CID 160607707) has the molecular formula C14H16Cl2N4O3 and a molecular weight of 359.21 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
PubChem CID160607707
Molecular FormulaC14H16Cl2N4O3
Molecular Weight359.21 g/mol
Exact Mass358.06
IUPAC Name[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C14H16Cl2N4O3/c1-4-9-6(2)10(22-7(3)21)13(23-9)20-12-8(5-17-20)11(15)18-14(16)19-12/h5-6,9-10,13H,4H2,1-3H3/t6-,9-,10-,13+/m1/s1
InChIKeyVYVQXMPERNMQGZ-HPWZHBRHSA-N
XLogP3.01
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethyl)-4-methyloxolan-3-yl] acetate
CID 157489680
[(2R,3R,4R,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate
CID 157189272
[(2R,3R,4R,5S)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-(2-dimethylphosphorylethoxymethyl)-4-methyloxolan-3-yl] acetate
CID 167581193
[(2R,4R,5R)-2-[6-chloro-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(5-methylfuran-2-yl)boronic acid
CID 167576108
[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(diethoxyphosphoryloxymethyl)oxolan-3-yl] acetate
CID 167176075
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
[(2R,3R,4R,5R)-2-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 130438335
[(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 90349254
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 171471699
[(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 88858312
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2S,5R)-5-[(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)methyl]oxolan-2-yl]methyl acetate
CID 146434906

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate (CID 160607707) is [(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate is CC[C@H]1O[C@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?
The InChIKey is VYVQXMPERNMQGZ-HPWZHBRHSA-N. The full InChI is InChI=1S/C14H16Cl2N4O3/c1-4-9-6(2)10(22-7(3)21)13(23-9)20-12-8(5-17-20)11(15)18-14(16)19-12/h5-6,9-10,13H,4H2,1-3H3/t6-,9-,10-,13+/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate?
[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate has a molecular weight of 359.21 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 160607707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).