[(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate

C16H20N4O5 — CID 58619213

IUPAC[(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C16H20N4O5/c1-8-12(5-23-10(3)21)25-16(14(8)24-11(4)22)20-7-19-13-9(2)17-6-18-15(13)20/h6-8,12,14,16H,5H2,1-4H3/t8-,12-,14-,16-/m1/s1
InChIKeySKACXIODRADCMJ-CCFFKSERSA-N
MW348.36 g/mol
LogP1.16
Rot. Bonds4

About [(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate

[(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 58619213) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
PubChem CID58619213
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name[(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C16H20N4O5/c1-8-12(5-23-10(3)21)25-16(14(8)24-11(4)22)20-7-19-13-9(2)17-6-18-15(13)20/h6-8,12,14,16H,5H2,1-4H3/t8-,12-,14-,16-/m1/s1
InChIKeySKACXIODRADCMJ-CCFFKSERSA-N
XLogP1.16
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

[(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-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(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
[3,4-diacetyloxy-5-(6-azidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 85115631
[(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 89143012
methyl 4-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-(6-methylpurin-9-yl)oxolane-3-carboxylate
CID 142031206
[3-acetyloxy-4-methyl-5-(6-methyl-2-methylsulfanylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 76798936
[(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)-3,4-diacetyloxy-5-[6-(furan-3-yl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 11510556

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate (CID 58619213) is [(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(C)ncnc32)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate?
The InChIKey is SKACXIODRADCMJ-CCFFKSERSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-8-12(5-23-10(3)21)25-16(14(8)24-11(4)22)20-7-19-13-9(2)17-6-18-15(13)20/h6-8,12,14,16H,5H2,1-4H3/t8-,12-,14-,16-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate?
[(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 348.36 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 58619213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).