[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

C31H25N5O7 — CID 59064291

IUPAC[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESNc1ncnc2c1ncn2[C@H]1O[C@@H](COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H25N5O7/c32-26-23-27(34-17-33-26)36(18-35-23)28-25(43-31(39)21-14-8-3-9-15-21)24(42-30(38)20-12-6-2-7-13-20)22(41-28)16-40-29(37)19-10-4-1-5-11-19/h1-15,17-18,22,24-25,28H,16H2,(H2,32,33,34)/t22-,24?,25+,28-/m0/s1
InChIKeyDEVINOMUNOYSFC-HXVLODCCSA-N
MW579.57 g/mol
LogP3.61
Rot. Bonds8

About [(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 59064291) has the molecular formula C31H25N5O7 and a molecular weight of 579.57 g/mol. Its IUPAC name is [(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID59064291
Molecular FormulaC31H25N5O7
Molecular Weight579.57 g/mol
Exact Mass579.18
IUPAC Name[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESNc1ncnc2c1ncn2[C@H]1O[C@@H](COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H25N5O7/c32-26-23-27(34-17-33-26)36(18-35-23)28-25(43-31(39)21-14-8-3-9-15-21)24(42-30(38)20-12-6-2-7-13-20)22(41-28)16-40-29(37)19-10-4-1-5-11-19/h1-15,17-18,22,24-25,28H,16H2,(H2,32,33,34)/t22-,24?,25+,28-/m0/s1
InChIKeyDEVINOMUNOYSFC-HXVLODCCSA-N
XLogP3.61
TPSA157.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115667
[(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
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 136690084
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 13097157
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] benzoate
CID 11683836
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-[di(cyclobutyl)methylamino]purin-9-yl]oxolan-2-yl]methyl benzoate
CID 146628712
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
[(2R,3S,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 163199379

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (CID 59064291) is [(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is Nc1ncnc2c1ncn2[C@H]1O[C@@H](COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is DEVINOMUNOYSFC-HXVLODCCSA-N. The full InChI is InChI=1S/C31H25N5O7/c32-26-23-27(34-17-33-26)36(18-35-23)28-25(43-31(39)21-14-8-3-9-15-21)24(42-30(38)20-12-6-2-7-13-20)22(41-28)16-40-29(37)19-10-4-1-5-11-19/h1-15,17-18,22,24-25,28H,16H2,(H2,32,33,34)/t22-,24?,25+,28-/m0/s1.
What are the key properties of [(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 579.57 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 59064291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).