(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol

C19H22FN5O5 — CID 118054036

IUPAC(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COOc2ccccc2)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C19H22FN5O5/c1-3-27-16-13-15(23-18(21)24-16)25(10-22-13)17-19(2,20)14(26)12(29-17)9-28-30-11-7-5-4-6-8-11/h4-8,10,12,14,17,26H,3,9H2,1-2H3,(H2,21,23,24)/t12-,14-,17-,19-/m1/s1
InChIKeyHXNQREPLSXPADO-KJMSJTNLSA-N
MW419.41 g/mol
LogP1.80
Rot. Bonds7

About (2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol

(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol (PubChem CID 118054036) has the molecular formula C19H22FN5O5 and a molecular weight of 419.41 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol
PubChem CID118054036
Molecular FormulaC19H22FN5O5
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol
SMILESCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COOc2ccccc2)[C@@H](O)[C@@]1(C)F
InChIInChI=1S/C19H22FN5O5/c1-3-27-16-13-15(23-18(21)24-16)25(10-22-13)17-19(2,20)14(26)12(29-17)9-28-30-11-7-5-4-6-8-11/h4-8,10,12,14,17,26H,3,9H2,1-2H3,(H2,21,23,24)/t12-,14-,17-,19-/m1/s1
InChIKeyHXNQREPLSXPADO-KJMSJTNLSA-N
XLogP1.80
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681
[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 53466215
(2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 118054049
propan-2-yl 2-[[[(3R,4R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 163993642
(3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane
CID 90987677
[5-(2-amino-6-ethoxypurin-9-yl)-3-ethenyl-4-fluoro-4-methyloxolan-2-yl]methanol
CID 123287501
9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-6-phenylmethoxypurin-2-amine
CID 90323864
[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 53466214
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 66576345
(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol
CID 71014039
[(2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propyl] 2-methylpropanoate
CID 118966211
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 122551715

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol (CID 118054036) is (2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COOc2ccccc2)[C@@H](O)[C@@]1(C)F.
What is the InChIKey of (2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol?
The InChIKey is HXNQREPLSXPADO-KJMSJTNLSA-N. The full InChI is InChI=1S/C19H22FN5O5/c1-3-27-16-13-15(23-18(21)24-16)25(10-22-13)17-19(2,20)14(26)12(29-17)9-28-30-11-7-5-4-6-8-11/h4-8,10,12,14,17,26H,3,9H2,1-2H3,(H2,21,23,24)/t12-,14-,17-,19-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol?
(2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol has a molecular weight of 419.41 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyl-2-(phenylperoxymethyl)oxolan-3-ol is sourced from PubChem (CID 118054036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).