[(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate

C23H24FN5O9 — CID 177245730

IUPAC[(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate
SMILESCOC1C(OC(C)=O)[C@H](n2cnc3c(OCCc4ccc([N+](=O)[O-])cc4)nc(F)nc32)O[C@@H]1COC(C)=O
InChIInChI=1S/C23H24FN5O9/c1-12(30)36-10-16-18(34-3)19(37-13(2)31)22(38-16)28-11-25-17-20(28)26-23(24)27-21(17)35-9-8-14-4-6-15(7-5-14)29(32)33/h4-7,11,16,18-19,22H,8-10H2,1-3H3/t16-,18?,19?,22-/m1/s1
InChIKeyDZVBZKQODHIUOA-PZNXAURZSA-N
MW533.47 g/mol
LogP1.90
Rot. Bonds10

About [(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate

[(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate (PubChem CID 177245730) has the molecular formula C23H24FN5O9 and a molecular weight of 533.47 g/mol. Its IUPAC name is [(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate
PubChem CID177245730
Molecular FormulaC23H24FN5O9
Molecular Weight533.47 g/mol
Exact Mass533.16
IUPAC Name[(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate
SMILESCOC1C(OC(C)=O)[C@H](n2cnc3c(OCCc4ccc([N+](=O)[O-])cc4)nc(F)nc32)O[C@@H]1COC(C)=O
InChIInChI=1S/C23H24FN5O9/c1-12(30)36-10-16-18(34-3)19(37-13(2)31)22(38-16)28-11-25-17-20(28)26-23(24)27-21(17)35-9-8-14-4-6-15(7-5-14)29(32)33/h4-7,11,16,18-19,22H,8-10H2,1-3H3/t16-,18?,19?,22-/m1/s1
InChIKeyDZVBZKQODHIUOA-PZNXAURZSA-N
XLogP1.90
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.47
LogP ≤ 51.90
H-Bond Donors ≤ 50
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

[(2R,3R,4R,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-5-ethyl-4-methyloxolan-3-yl] acetate
CID 159247213
[(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100911038
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-nitro-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 59818087
2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine
CID 58818821
[(2S,3R,4R)-3,4-diacetyloxy-5-(6-cyclohexyl-2-fluoropurin-9-yl)oxolan-2-yl]methyl acetate
CID 154716339
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
(2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol
CID 59080300
[(2R,5R)-3-acetyloxy-5-[2-(ethylamino)-6-oxo-1H-purin-9-yl]-4-methoxyoxolan-2-yl]methyl acetate
CID 144981924
2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]carbamate
CID 15333736
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
9-[(2R,3S,4R,5R)-3-fluoro-4-trityloxy-5-(trityloxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-amine
CID 10440825

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate (CID 177245730) is [(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate is COC1C(OC(C)=O)[C@H](n2cnc3c(OCCc4ccc([N+](=O)[O-])cc4)nc(F)nc32)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate?
The InChIKey is DZVBZKQODHIUOA-PZNXAURZSA-N. The full InChI is InChI=1S/C23H24FN5O9/c1-12(30)36-10-16-18(34-3)19(37-13(2)31)22(38-16)28-11-25-17-20(28)26-23(24)27-21(17)35-9-8-14-4-6-15(7-5-14)29(32)33/h4-7,11,16,18-19,22H,8-10H2,1-3H3/t16-,18?,19?,22-/m1/s1.
What are the key properties of [(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate?
[(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate has a molecular weight of 533.47 g/mol, XLogP of 1.90, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 177245730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).