(2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol

C19H20FN5O6 — CID 59080300

IUPAC(2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol
SMILESO=[N+]([O-])c1ccc(CCOc2nc(F)nc3c2ncn3C[C@H]2C[C@@H](O)[C@@H](CO)O2)cc1
InChIInChI=1S/C19H20FN5O6/c20-19-22-17-16(21-10-24(17)8-13-7-14(27)15(9-26)31-13)18(23-19)30-6-5-11-1-3-12(4-2-11)25(28)29/h1-4,10,13-15,26-27H,5-9H2/t13-,14-,15-/m1/s1
InChIKeyQMKCZDFKQZSOQS-RBSFLKMASA-N
MW433.40 g/mol
LogP1.01
Rot. Bonds8

About (2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 59080300) has the molecular formula C19H20FN5O6 and a molecular weight of 433.40 g/mol. Its IUPAC name is (2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID59080300
Molecular FormulaC19H20FN5O6
Molecular Weight433.40 g/mol
Exact Mass433.14
IUPAC Name(2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol
SMILESO=[N+]([O-])c1ccc(CCOc2nc(F)nc3c2ncn3C[C@H]2C[C@@H](O)[C@@H](CO)O2)cc1
InChIInChI=1S/C19H20FN5O6/c20-19-22-17-16(21-10-24(17)8-13-7-14(27)15(9-26)31-13)18(23-19)30-6-5-11-1-3-12(4-2-11)25(28)29/h1-4,10,13-15,26-27H,5-9H2/t13-,14-,15-/m1/s1
InChIKeyQMKCZDFKQZSOQS-RBSFLKMASA-N
XLogP1.01
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

2-fluoro-9-methyl-6-[2-(4-nitrophenyl)ethoxy]purine
CID 58818821
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,3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-[[4-[2-(4-nitrophenyl)ethoxy]imidazo[2,1-b]purin-1-yl]methyl]oxolan-3-ol
CID 142523221
[(2R,5R)-4-acetyloxy-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-methoxyoxolan-2-yl]methyl acetate
CID 177245730
N-[5-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-nitro-6-[2-(4-nitrophenyl)ethoxy]-2-pyridinyl]acetamide
CID 78358292
ethane;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-6-[2-(4-nitrophenyl)ethoxy]purine;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,5R)-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(prop-2-enylamino)purin-9-yl]oxolan-3-ol;triphenylphosphane
CID 136655415
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
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-6-[2-(4-nitrophenyl)ethoxy]purine;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,5R)-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(prop-2-enylamino)purin-9-yl]oxolan-3-ol;methane;molecular hydrogen;propane;triphenylphosphane
CID 160540549
9-[(2R)-2-methylbutyl]-2,6-bis[2-(4-nitrophenyl)ethoxy]purine
CID 160602471
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
2-[2,6-bis[2-(4-nitrophenyl)ethoxy]purin-9-yl]-N-(2-hydroxyethyl)acetamide;hydroperoxymethane;iridium
CID 153365640
[(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100911038

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol (CID 59080300) is (2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol is O=[N+]([O-])c1ccc(CCOc2nc(F)nc3c2ncn3C[C@H]2C[C@@H](O)[C@@H](CO)O2)cc1.
What is the InChIKey of (2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is QMKCZDFKQZSOQS-RBSFLKMASA-N. The full InChI is InChI=1S/C19H20FN5O6/c20-19-22-17-16(21-10-24(17)8-13-7-14(27)15(9-26)31-13)18(23-19)30-6-5-11-1-3-12(4-2-11)25(28)29/h1-4,10,13-15,26-27H,5-9H2/t13-,14-,15-/m1/s1.
What are the key properties of (2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 433.40 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-5-[[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]methyl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 59080300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).