[(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate

C24H26N6O9 — CID 100911038

IUPAC[(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O3)c2n1
InChIInChI=1S/C24H26N6O9/c1-13(31)26-24-27-22-21(23(28-24)36-9-8-16-4-6-17(7-5-16)30(34)35)25-12-29(22)20-10-18(38-15(3)33)19(39-20)11-37-14(2)32/h4-7,12,18-20H,8-11H2,1-3H3,(H,26,27,28,31)/t18-,19-,20+/m1/s1
InChIKeyCRPRZBKAGAVNCM-AQNXPRMDSA-N
MW542.51 g/mol
LogP2.10
Rot. Bonds10

About [(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate

[(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate (PubChem CID 100911038) has the molecular formula C24H26N6O9 and a molecular weight of 542.51 g/mol. Its IUPAC name is [(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate
PubChem CID100911038
Molecular FormulaC24H26N6O9
Molecular Weight542.51 g/mol
Exact Mass542.18
IUPAC Name[(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O3)c2n1
InChIInChI=1S/C24H26N6O9/c1-13(31)26-24-27-22-21(23(28-24)36-9-8-16-4-6-17(7-5-16)30(34)35)25-12-29(22)20-10-18(38-15(3)33)19(39-20)11-37-14(2)32/h4-7,12,18-20H,8-11H2,1-3H3,(H,26,27,28,31)/t18-,19-,20+/m1/s1
InChIKeyCRPRZBKAGAVNCM-AQNXPRMDSA-N
XLogP2.10
TPSA186.90 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide
CID 131885644
[(2R,3S,5R)-3-acetyloxy-5-[2-(2-trimethylsilylethoxycarbonylamino)-6-(2-trimethylsilyloxyethoxy)purin-9-yl]oxolan-2-yl]methyl acetate
CID 102072045
[(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate
CID 177245730
[(2R,3S,5S)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3-acetyloxyoxolan-2-yl]methyl acetate
CID 136756446
9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine
CID 11114928
[(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate
CID 159247213
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941
[(2R,3S,5S)-3-acetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87601224
[(2R,3S,5R)-3-acetyloxy-5-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-6-[2-(4-nitrophenyl)ethoxy]-3,6-dihydropurin-9-yl]oxolan-2-yl]methyl acetate
CID 100979489
[(2R,3R,5R)-3-acetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 137278067
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]benzamide
CID 175677260
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate (CID 100911038) is [(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate is CC(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O3)c2n1.
What is the InChIKey of [(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate?
The InChIKey is CRPRZBKAGAVNCM-AQNXPRMDSA-N. The full InChI is InChI=1S/C24H26N6O9/c1-13(31)26-24-27-22-21(23(28-24)36-9-8-16-4-6-17(7-5-16)30(34)35)25-12-29(22)20-10-18(38-15(3)33)19(39-20)11-37-14(2)32/h4-7,12,18-20H,8-11H2,1-3H3,(H,26,27,28,31)/t18-,19-,20+/m1/s1.
What are the key properties of [(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate?
[(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate has a molecular weight of 542.51 g/mol, XLogP of 2.10, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 100911038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).