[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate

C13H15ClN4O4 — CID 91374069

IUPAC[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate
SMILESCOC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@H]1OC(C)=O
InChIInChI=1S/C13H15ClN4O4/c1-7(19)21-8-3-10(22-9(8)4-20-2)18-6-17-11-12(14)15-5-16-13(11)18/h5-6,8-10H,3-4H2,1-2H3/t8-,9-,10-/m1/s1
InChIKeyHWSJXLLCNCBDGS-OPRDCNLKSA-N
MW326.74 g/mol
LogP1.35
Rot. Bonds4

About [(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate

[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate (PubChem CID 91374069) has the molecular formula C13H15ClN4O4 and a molecular weight of 326.74 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate
PubChem CID91374069
Molecular FormulaC13H15ClN4O4
Molecular Weight326.74 g/mol
Exact Mass326.08
IUPAC Name[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate
SMILESCOC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@H]1OC(C)=O
InChIInChI=1S/C13H15ClN4O4/c1-7(19)21-8-3-10(22-9(8)4-20-2)18-6-17-11-12(14)15-5-16-13(11)18/h5-6,8-10H,3-4H2,1-2H3/t8-,9-,10-/m1/s1
InChIKeyHWSJXLLCNCBDGS-OPRDCNLKSA-N
XLogP1.35
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
[(2R,3R)-5-(2,6-dichloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 88858312
[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 101349851
[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 101349853
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 11663971
[(2R,3S,5R)-3-acetyloxy-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 53244322
6-chloro-9-[(2R,3S,4R,5R)-3,4-dideuterio-5-(methoxymethyl)oxolan-2-yl]purine
CID 150598800
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate (CID 91374069) is [(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate is COC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)C[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate?
The InChIKey is HWSJXLLCNCBDGS-OPRDCNLKSA-N. The full InChI is InChI=1S/C13H15ClN4O4/c1-7(19)21-8-3-10(22-9(8)4-20-2)18-6-17-11-12(14)15-5-16-13(11)18/h5-6,8-10H,3-4H2,1-2H3/t8-,9-,10-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate?
[(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate has a molecular weight of 326.74 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(6-chloropurin-9-yl)-2-(methoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 91374069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).