N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide

C19H21N5O5 — CID 174181348

IUPACN-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide
SMILESCC[C@H]1O[C@@H](n2c(=O)[nH]c3c(NC(=O)COc4ccccc4)ncnc32)CC1O
InChIInChI=1S/C19H21N5O5/c1-2-13-12(25)8-15(29-13)24-18-16(23-19(24)27)17(20-10-21-18)22-14(26)9-28-11-6-4-3-5-7-11/h3-7,10,12-13,15,25H,2,8-9H2,1H3,(H,23,27)(H,20,21,22,26)/t12?,13-,15-/m1/s1
InChIKeyUXJBSOJMIYRSBG-JYRZLJSNSA-N
MW399.41 g/mol
LogP1.20
Rot. Bonds6

About N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide

N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide (PubChem CID 174181348) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide
PubChem CID174181348
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC NameN-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide
SMILESCC[C@H]1O[C@@H](n2c(=O)[nH]c3c(NC(=O)COc4ccccc4)ncnc32)CC1O
InChIInChI=1S/C19H21N5O5/c1-2-13-12(25)8-15(29-13)24-18-16(23-19(24)27)17(20-10-21-18)22-14(26)9-28-11-6-4-3-5-7-11/h3-7,10,12-13,15,25H,2,8-9H2,1H3,(H,23,27)(H,20,21,22,26)/t12?,13-,15-/m1/s1
InChIKeyUXJBSOJMIYRSBG-JYRZLJSNSA-N
XLogP1.20
TPSA131.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-cyclohexa-1,5-dien-1-yl-3-[9-[(2R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-oxo-7H-purin-6-yl]urea
CID 170584787
N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
CID 157118140
[(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11046252
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide
CID 67117698
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-phenoxyacetamide
CID 5272855
N-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[(2-phenoxyacetyl)amino]pyrazolo[3,4-d]pyrimidin-4-yl]-2-phenoxyacetamide
CID 90764560
N-[3-[7-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-4-[(2-phenoxyacetyl)amino]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 162774675
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
[(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methoxy-N-[(2S)-pyrrolidine-2-carbonyl]phosphonamidic acid
CID 10580655
N-[9-(3-methoxy-5-propyloxolan-2-yl)purin-6-yl]-2-phenoxyacetamide
CID 91438087
[(2R,3R,4R,5R)-5-(6-acetamido-8-oxo-7H-purin-9-yl)-4-benzoyloxy-2-[[[di(propan-2-yl)amino]-(2-trimethylsilylethoxy)phosphanyl]oxymethyl]oxolan-3-yl] benzoate
CID 11193596
9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 163296309

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide?
The IUPAC name of N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide (CID 174181348) is N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide is CC[C@H]1O[C@@H](n2c(=O)[nH]c3c(NC(=O)COc4ccccc4)ncnc32)CC1O.
What is the InChIKey of N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide?
The InChIKey is UXJBSOJMIYRSBG-JYRZLJSNSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-2-13-12(25)8-15(29-13)24-18-16(23-19(24)27)17(20-10-21-18)22-14(26)9-28-11-6-4-3-5-7-11/h3-7,10,12-13,15,25H,2,8-9H2,1H3,(H,23,27)(H,20,21,22,26)/t12?,13-,15-/m1/s1.
What are the key properties of N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide?
N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide has a molecular weight of 399.41 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-8-oxo-7H-purin-6-yl]-2-phenoxyacetamide is sourced from PubChem (CID 174181348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).