[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate

C14H16N4O6 — CID 137278067

IUPAC[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)C[C@H]1OC(C)=O
InChIInChI=1S/C14H16N4O6/c1-7(19)22-4-10-9(23-8(2)20)3-11(24-10)18-6-17-12-13(18)15-5-16-14(12)21/h5-6,9-11H,3-4H2,1-2H3,(H,15,16,21)/t9-,10-,11-/m1/s1
InChIKeyFGIVQALFRSDINB-GMTAPVOTSA-N
MW336.30 g/mol
LogP-0.10
Rot. Bonds4

About [(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate

[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 137278067) has the molecular formula C14H16N4O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is [(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
PubChem CID137278067
Molecular FormulaC14H16N4O6
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC Name[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)C[C@H]1OC(C)=O
InChIInChI=1S/C14H16N4O6/c1-7(19)22-4-10-9(23-8(2)20)3-11(24-10)18-6-17-12-13(18)15-5-16-14(12)21/h5-6,9-11H,3-4H2,1-2H3,(H,15,16,21)/t9-,10-,11-/m1/s1
InChIKeyFGIVQALFRSDINB-GMTAPVOTSA-N
XLogP-0.10
TPSA125.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
[(2R,3R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 91343339
[(2S,5R)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135565968
[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methylphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 101349851
[(2R,5R)-3-[[(2R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 144545342
[(2R,3S,5R)-3-acetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
CID 101349853
[4-acetyloxy-3-[methyl(nitroso)amino]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135452371
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166570879

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate (CID 137278067) is [(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)C[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?
The InChIKey is FGIVQALFRSDINB-GMTAPVOTSA-N. The full InChI is InChI=1S/C14H16N4O6/c1-7(19)22-4-10-9(23-8(2)20)3-11(24-10)18-6-17-12-13(18)15-5-16-14(12)21/h5-6,9-11H,3-4H2,1-2H3,(H,15,16,21)/t9-,10-,11-/m1/s1.
What are the key properties of [(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 336.30 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 137278067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).