[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate

C35H32N4O8 — CID 15115674

IUPAC[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
SMILESCOc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)Cc2ccccc2)[C@@H](OC(=O)Cc2ccccc2)[C@@H]1OC(=O)Cc1ccccc1
InChIInChI=1S/C35H32N4O8/c1-43-34-30-33(36-21-37-34)39(22-38-30)35-32(47-29(42)19-25-15-9-4-10-16-25)31(46-28(41)18-24-13-7-3-8-14-24)26(45-35)20-44-27(40)17-23-11-5-2-6-12-23/h2-16,21-22,26,31-32,35H,17-20H2,1H3/t26-,31-,32+,35-/m1/s1
InChIKeyMMUAPDHSVGDEOR-HFZAYPMRSA-N
MW636.66 g/mol
LogP3.83
Rot. Bonds12

About [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate

[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate (PubChem CID 15115674) has the molecular formula C35H32N4O8 and a molecular weight of 636.66 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
PubChem CID15115674
Molecular FormulaC35H32N4O8
Molecular Weight636.66 g/mol
Exact Mass636.22
IUPAC Name[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
SMILESCOc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)Cc2ccccc2)[C@@H](OC(=O)Cc2ccccc2)[C@@H]1OC(=O)Cc1ccccc1
InChIInChI=1S/C35H32N4O8/c1-43-34-30-33(36-21-37-34)39(22-38-30)35-32(47-29(42)19-25-15-9-4-10-16-25)31(46-28(41)18-24-13-7-3-8-14-24)26(45-35)20-44-27(40)17-23-11-5-2-6-12-23/h2-16,21-22,26,31-32,35H,17-20H2,1H3/t26-,31-,32+,35-/m1/s1
InChIKeyMMUAPDHSVGDEOR-HFZAYPMRSA-N
XLogP3.83
TPSA140.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.66
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115667
[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-propanoyloxyoxolan-3-yl] propanoate
CID 15115677
[4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 23277457
[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-pentanoyloxyoxolan-2-yl]methyl pentanoate
CID 15115700
[(2R,3R,4R,5R)-3,4-di(propanoyloxy)-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methyl propanoate
CID 102187641
[(2R,3S,4S,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl butanoate
CID 54316843
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(2-ethoxy-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 13097157
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate?
The IUPAC name of [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate (CID 15115674) is [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate is COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)Cc2ccccc2)[C@@H](OC(=O)Cc2ccccc2)[C@@H]1OC(=O)Cc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate?
The InChIKey is MMUAPDHSVGDEOR-HFZAYPMRSA-N. The full InChI is InChI=1S/C35H32N4O8/c1-43-34-30-33(36-21-37-34)39(22-38-30)35-32(47-29(42)19-25-15-9-4-10-16-25)31(46-28(41)18-24-13-7-3-8-14-24)26(45-35)20-44-27(40)17-23-11-5-2-6-12-23/h2-16,21-22,26,31-32,35H,17-20H2,1H3/t26-,31-,32+,35-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate?
[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate has a molecular weight of 636.66 g/mol, XLogP of 3.83, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate is sourced from PubChem (CID 15115674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).