[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate

C16H15N5O4 — CID 155937194

IUPAC[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)C1O
InChIInChI=1S/C16H15N5O4/c17-13-11-14(19-7-18-13)21(8-20-11)15-12(22)10(25-15)6-24-16(23)9-4-2-1-3-5-9/h1-5,7-8,10,12,15,22H,6H2,(H2,17,18,19)/t10-,12?,15-/m1/s1
InChIKeyWVXDGFUDPHMQEB-KCOKAVLFSA-N
MW341.33 g/mol
LogP0.52
Rot. Bonds4

About [(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate

[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate (PubChem CID 155937194) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is [(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
PubChem CID155937194
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)C1O
InChIInChI=1S/C16H15N5O4/c17-13-11-14(19-7-18-13)21(8-20-11)15-12(22)10(25-15)6-24-16(23)9-4-2-1-3-5-9/h1-5,7-8,10,12,15,22H,6H2,(H2,17,18,19)/t10-,12?,15-/m1/s1
InChIKeyWVXDGFUDPHMQEB-KCOKAVLFSA-N
XLogP0.52
TPSA125.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] benzoate
CID 11683836
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
[4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 23277457
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 16755392
[(2S,4S,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate;[(2S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 162001590
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 20775456
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-aminocarbamate
CID 10734828
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate
CID 22845156

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate?
The IUPAC name of [(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate (CID 155937194) is [(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)C1O.
What is the InChIKey of [(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate?
The InChIKey is WVXDGFUDPHMQEB-KCOKAVLFSA-N. The full InChI is InChI=1S/C16H15N5O4/c17-13-11-14(19-7-18-13)21(8-20-11)15-12(22)10(25-15)6-24-16(23)9-4-2-1-3-5-9/h1-5,7-8,10,12,15,22H,6H2,(H2,17,18,19)/t10-,12?,15-/m1/s1.
What are the key properties of [(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate?
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate has a molecular weight of 341.33 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate is sourced from PubChem (CID 155937194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).