[(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate

C22H26N6O6 — CID 159247213

IUPAC[(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cnc3c(OCCc4ccc([N+](=O)[O-])cc4)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C22H26N6O6/c1-4-16-12(2)18(33-13(3)29)21(34-16)27-11-24-17-19(27)25-22(23)26-20(17)32-10-9-14-5-7-15(8-6-14)28(30)31/h5-8,11-12,16,18,21H,4,9-10H2,1-3H3,(H2,23,25,26)/t12-,16-,18-,21-/m1/s1
InChIKeyKUVGVZOMOOEYCV-BZVIESNCSA-N
MW470.49 g/mol
LogP2.81
Rot. Bonds8

About [(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate

[(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate (PubChem CID 159247213) has the molecular formula C22H26N6O6 and a molecular weight of 470.49 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate
PubChem CID159247213
Molecular FormulaC22H26N6O6
Molecular Weight470.49 g/mol
Exact Mass470.19
IUPAC Name[(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cnc3c(OCCc4ccc([N+](=O)[O-])cc4)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C22H26N6O6/c1-4-16-12(2)18(33-13(3)29)21(34-16)27-11-24-17-19(27)25-22(23)26-20(17)32-10-9-14-5-7-15(8-6-14)28(30)31/h5-8,11-12,16,18,21H,4,9-10H2,1-3H3,(H2,23,25,26)/t12-,16-,18-,21-/m1/s1
InChIKeyKUVGVZOMOOEYCV-BZVIESNCSA-N
XLogP2.81
TPSA157.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

[(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate
CID 177245730
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
[(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100911038
9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine
CID 10440825
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-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 130438335
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102337555
2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate
CID 139663579
[(2R,3R,4R,5R)-2-(4-chloroimidazo[4,5-d]triazin-7-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 90349254
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 6912808
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,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6560355

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate (CID 159247213) is [(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2cnc3c(OCCc4ccc([N+](=O)[O-])cc4)nc(N)nc32)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate?
The InChIKey is KUVGVZOMOOEYCV-BZVIESNCSA-N. The full InChI is InChI=1S/C22H26N6O6/c1-4-16-12(2)18(33-13(3)29)21(34-16)27-11-24-17-19(27)25-22(23)26-20(17)32-10-9-14-5-7-15(8-6-14)28(30)31/h5-8,11-12,16,18,21H,4,9-10H2,1-3H3,(H2,23,25,26)/t12-,16-,18-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate?
[(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate has a molecular weight of 470.49 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 159247213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).