[(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate

C18H21N5O9 — CID 136914117

IUPAC[(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)Nc1nc2c(ncn2[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]1
InChIInChI=1S/C18H21N5O9/c1-7(24)20-18-21-15-12(16(28)22-18)19-6-23(15)17-14(32-10(4)27)13(31-9(3)26)11(5-29-17)30-8(2)25/h6,11,13-14,17H,5H2,1-4H3,(H2,20,21,22,24,28)/t11-,13-,14-,17-/m1/s1
InChIKeyYJIWIHRIWPSQDP-LSCFUAHRSA-N
MW451.39 g/mol
LogP-0.60
Rot. Bonds5

About [(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate

[(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate (PubChem CID 136914117) has the molecular formula C18H21N5O9 and a molecular weight of 451.39 g/mol. Its IUPAC name is [(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate
PubChem CID136914117
Molecular FormulaC18H21N5O9
Molecular Weight451.39 g/mol
Exact Mass451.13
IUPAC Name[(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)Nc1nc2c(ncn2[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]1
InChIInChI=1S/C18H21N5O9/c1-7(24)20-18-21-15-12(16(28)22-18)19-6-23(15)17-14(32-10(4)27)13(31-9(3)26)11(5-29-17)30-8(2)25/h6,11,13-14,17H,5H2,1-4H3,(H2,20,21,22,24,28)/t11-,13-,14-,17-/m1/s1
InChIKeyYJIWIHRIWPSQDP-LSCFUAHRSA-N
XLogP-0.60
TPSA180.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R,5R,6S)-4,5-diacetyloxy-6-(2-amino-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
CID 136736177
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
N-[9-[(2R,3R,4S,5S)-4,5-dihydroxy-3-methoxyoxan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508895
[(2R,3R,4R,5R)-4-acetyloxy-2-[2-(methylamino)-2-oxoethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 172715785
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
2-[(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyacetic acid
CID 166036312
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate
CID 102246922
[(2R,3S,4S,5R)-5-[2-(6-acetamidohexylamino)-6-oxo-1H-purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 147221152
[(2R,3R,4S,5R)-5-(difluoromethyl)-5-ethyl-4-methyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 136987342
N-[9-[2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethoxymethyl]-6-oxo-1H-purin-2-yl]acetamide
CID 169440039
[(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate
CID 144981924
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(8-amino-2-methylsulfanyl-6-oxo-1H-purin-9-yl)oxan-3-yl] acetate
CID 136714032

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate (CID 136914117) is [(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate is CC(=O)Nc1nc2c(ncn2[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)[nH]1.
What is the InChIKey of [(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate?
The InChIKey is YJIWIHRIWPSQDP-LSCFUAHRSA-N. The full InChI is InChI=1S/C18H21N5O9/c1-7(24)20-18-21-15-12(16(28)22-18)19-6-23(15)17-14(32-10(4)27)13(31-9(3)26)11(5-29-17)30-8(2)25/h6,11,13-14,17H,5H2,1-4H3,(H2,20,21,22,24,28)/t11-,13-,14-,17-/m1/s1.
What are the key properties of [(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate?
[(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate has a molecular weight of 451.39 g/mol, XLogP of -0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R,6R)-6-(2-acetamido-6-oxo-1H-purin-9-yl)-4,5-diacetyloxyoxan-3-yl] acetate is sourced from PubChem (CID 136914117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).