[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen

C78H68N8O16S — CID 157174730

IUPAC[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen
SMILESO=C(CSc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.O=C(Cc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C39H30N4O8S.C39H30N4O8.4H2/c44-29(25-13-5-1-6-14-25)22-52-35-31-34(40-23-41-35)43(24-42-31)36-33(51-39(47)28-19-11-4-12-20-28)32(50-38(46)27-17-9-3-10-18-27)30(49-36)21-48-37(45)26-15-7-2-8-16-26;44-30(25-13-5-1-6-14-25)21-29-32-35(41-23-40-29)43(24-42-32)36-34(51-39(47)28-19-11-4-12-20-28)33(50-38(46)27-17-9-3-10-18-27)31(49-36)22-48-37(45)26-15-7-2-8-16-26;;;;/h1-20,23-24,30,32-33,36H,21-22H2;1-20,23-24,31,33-34,36H,21-22H2;4*1H/t30?,32-,33-,36?;31?,33-,34-,36?;;;;/m11..../s1
InChIKeyANWKGJVWTNILIC-YASPXVBKSA-N
MW1405.51 g/mol
LogP12.45
Rot. Bonds23

About [(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen

[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen (PubChem CID 157174730) has the molecular formula C78H68N8O16S and a molecular weight of 1405.51 g/mol. Its IUPAC name is [(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen.

Molecular Properties

Compound Name[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen
PubChem CID157174730
Molecular FormulaC78H68N8O16S
Molecular Weight1405.51 g/mol
Exact Mass1404.45
IUPAC Name[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen
SMILESO=C(CSc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.O=C(Cc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C39H30N4O8S.C39H30N4O8.4H2/c44-29(25-13-5-1-6-14-25)22-52-35-31-34(40-23-41-35)43(24-42-31)36-33(51-39(47)28-19-11-4-12-20-28)32(50-38(46)27-17-9-3-10-18-27)30(49-36)21-48-37(45)26-15-7-2-8-16-26;44-30(25-13-5-1-6-14-25)21-29-32-35(41-23-40-29)43(24-42-32)36-34(51-39(47)28-19-11-4-12-20-28)33(50-38(46)27-17-9-3-10-18-27)31(49-36)22-48-37(45)26-15-7-2-8-16-26;;;;/h1-20,23-24,30,32-33,36H,21-22H2;1-20,23-24,31,33-34,36H,21-22H2;4*1H/t30?,32-,33-,36?;31?,33-,34-,36?;;;;/m11..../s1
InChIKeyANWKGJVWTNILIC-YASPXVBKSA-N
XLogP12.45
TPSA297.60 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.51
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen 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,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,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115667
[(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
[(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-[di(cyclobutyl)methylamino]purin-9-yl]oxolan-2-yl]methyl benzoate
CID 146628712
[4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 23277457
[(2R,3R,4R)-3,4-bis[(2-deuterioacetyl)oxy]-5-[6-(2-naphthalen-2-yl-2-oxoethyl)purin-9-yl]oxolan-2-yl]methyl 2-deuterioacetate
CID 166453679
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-(hexylamino)purin-9-yl]oxolan-2-yl]methyl benzoate
CID 10908507
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-deuteriopurin-9-yl)oxolan-2-yl]methyl benzoate
CID 169099092

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen?
The IUPAC name of [(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen (CID 157174730) is [(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen.
What is the SMILES notation for [(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen?
The canonical SMILES for [(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen is O=C(CSc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.O=C(Cc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of [(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen?
The InChIKey is ANWKGJVWTNILIC-YASPXVBKSA-N. The full InChI is InChI=1S/C39H30N4O8S.C39H30N4O8.4H2/c44-29(25-13-5-1-6-14-25)22-52-35-31-34(40-23-41-35)43(24-42-31)36-33(51-39(47)28-19-11-4-12-20-28)32(50-38(46)27-17-9-3-10-18-27)30(49-36)21-48-37(45)26-15-7-2-8-16-26;44-30(25-13-5-1-6-14-25)21-29-32-35(41-23-40-29)43(24-42-32)36-34(51-39(47)28-19-11-4-12-20-28)33(50-38(46)27-17-9-3-10-18-27)31(49-36)22-48-37(45)26-15-7-2-8-16-26;;;;/h1-20,23-24,30,32-33,36H,21-22H2;1-20,23-24,31,33-34,36H,21-22H2;4*1H/t30?,32-,33-,36?;31?,33-,34-,36?;;;;/m11..../s1.
What are the key properties of [(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen?
[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen has a molecular weight of 1405.51 g/mol, XLogP of 12.45, 23 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylpurin-9-yl)oxolan-2-yl]methyl benzoate;[(3R,4R)-3,4-dibenzoyloxy-5-(6-phenacylsulfanylpurin-9-yl)oxolan-2-yl]methyl benzoate;molecular hydrogen is sourced from PubChem (CID 157174730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).