[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate

C15H17ClN4O6 — CID 10872718

IUPAC[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
SMILESCO[C@@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C15H17ClN4O6/c1-7(21)24-4-9-11(25-8(2)22)12(23-3)15(26-9)20-6-19-10-13(16)17-5-18-14(10)20/h5-6,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15-/m1/s1
InChIKeyDXZAADAYDVJBOZ-SDBHATRESA-N
MW384.78 g/mol
LogP0.89
Rot. Bonds5

About [(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate (PubChem CID 10872718) has the molecular formula C15H17ClN4O6 and a molecular weight of 384.78 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
PubChem CID10872718
Molecular FormulaC15H17ClN4O6
Molecular Weight384.78 g/mol
Exact Mass384.08
IUPAC Name[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
SMILESCO[C@@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cnc2c(Cl)ncnc21
InChIInChI=1S/C15H17ClN4O6/c1-7(21)24-4-9-11(25-8(2)22)12(23-3)15(26-9)20-6-19-10-13(16)17-5-18-14(10)20/h5-6,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15-/m1/s1
InChIKeyDXZAADAYDVJBOZ-SDBHATRESA-N
XLogP0.89
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(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)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-(ethoxymethyl)oxolan-3-yl] acetate
CID 11069377
[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(7-chloroimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl acetate
CID 15476653
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(diethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 11730055
[(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 58619213

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate (CID 10872718) is [(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate is CO[C@@H]1[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cnc2c(Cl)ncnc21.
What is the InChIKey of [(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate?
The InChIKey is DXZAADAYDVJBOZ-SDBHATRESA-N. The full InChI is InChI=1S/C15H17ClN4O6/c1-7(21)24-4-9-11(25-8(2)22)12(23-3)15(26-9)20-6-19-10-13(16)17-5-18-14(10)20/h5-6,9,11-12,15H,4H2,1-3H3/t9-,11-,12-,15-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate has a molecular weight of 384.78 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 10872718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).