[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate

C16H19N5O7 — CID 136756446

IUPAC[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1nc2c(ncn2[C@@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(=O)[nH]1
InChIInChI=1S/C16H19N5O7/c1-7(22)18-16-19-14-13(15(25)20-16)17-6-21(14)12-4-10(27-9(3)24)11(28-12)5-26-8(2)23/h6,10-12H,4-5H2,1-3H3,(H2,18,19,20,22,25)/t10-,11+,12-/m0/s1
InChIKeyRCOVGEMUNRNWBU-TUAOUCFPSA-N
MW393.36 g/mol
LogP-0.14
Rot. Bonds5

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

[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate (PubChem CID 136756446) has the molecular formula C16H19N5O7 and a molecular weight of 393.36 g/mol. Its IUPAC name is [(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
PubChem CID136756446
Molecular FormulaC16H19N5O7
Molecular Weight393.36 g/mol
Exact Mass393.13
IUPAC Name[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1nc2c(ncn2[C@@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(=O)[nH]1
InChIInChI=1S/C16H19N5O7/c1-7(22)18-16-19-14-13(15(25)20-16)17-6-21(14)12-4-10(27-9(3)24)11(28-12)5-26-8(2)23/h6,10-12H,4-5H2,1-3H3,(H2,18,19,20,22,25)/t10-,11+,12-/m0/s1
InChIKeyRCOVGEMUNRNWBU-TUAOUCFPSA-N
XLogP-0.14
TPSA154.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067
[(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,3R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 160965138
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
[(2R,3S,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-2-[(6-nitro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-3-yl] acetate
CID 136721472
[(2R,3R,5R)-3-acetyloxy-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methyl acetate
CID 91343339
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166570879
[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135473076
[(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100911038
[(2R,3S,5R)-5-(5-acetamido-2-oxo-1H-imidazol-3-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100932102

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate (CID 136756446) is [(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate is CC(=O)Nc1nc2c(ncn2[C@@H]2C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate?
The InChIKey is RCOVGEMUNRNWBU-TUAOUCFPSA-N. The full InChI is InChI=1S/C16H19N5O7/c1-7(22)18-16-19-14-13(15(25)20-16)17-6-21(14)12-4-10(27-9(3)24)11(28-12)5-26-8(2)23/h6,10-12H,4-5H2,1-3H3,(H2,18,19,20,22,25)/t10-,11+,12-/m0/s1.
What are the key properties of [(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate?
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate has a molecular weight of 393.36 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 136756446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).