[(2R,4S)-5-benzoyloxy-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate;2,6-dichloro-7H-purine;[(2R,4S,5S)-5-(2,6-dichloropurin-9-yl)-2,4-diethyl-4-methyloxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate

C82H80Cl6N12O13 — CID 162048994

IUPAC[(2R,4S)-5-benzoyloxy-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate;2,6-dichloro-7H-purine;[(2R,4S,5S)-5-(2,6-dichloropurin-9-yl)-2,4-diethyl-4-methyloxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate
SMILESCC[C@H]1OC(OC(=O)c2ccccc2)[C@@](C)(COCc2ccccc2)C1OC(=O)c1ccccc1.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@](C)(COCc2ccccc2)C1OC(=O)c1ccccc1.CC[C@H]1O[C@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@](C)(CC)C1OC(=O)c1ccccc1.Clc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C29H30O6.C27H26Cl2N4O4.C21H22Cl2N4O3.C5H2Cl2N4/c1-3-24-25(34-26(30)22-15-9-5-10-16-22)29(2,20-32-19-21-13-7-4-8-14-21)28(33-24)35-27(31)23-17-11-6-12-18-23;1-3-19-21(37-24(34)18-12-8-5-9-13-18)27(2,15-35-14-17-10-6-4-7-11-17)25(36-19)33-16-30-20-22(28)31-26(29)32-23(20)33;1-4-13-15(30-18(28)12-9-7-6-8-10-12)21(3,5-2)19(29-13)27-11-24-14-16(22)25-20(23)26-17(14)27;6-3-2-4(9-1-8-2)11-5(7)10-3/h4-18,24-25,28H,3,19-20H2,1-2H3;4-13,16,19,21,25H,3,14-15H2,1-2H3;6-11,13,15,19H,4-5H2,1-3H3;1H,(H,8,9,10,11)/t24-,25?,28?,29+;19-,21?,25-,27+;13-,15?,19+,21+;/m111./s1
InChIKeyYYHJPIZTRKZBJU-BLIIQONXSA-N
MW1654.33 g/mol
LogP18.06
Rot. Bonds22

About [(2R,4S)-5-benzoyloxy-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate;2,6-dichloro-7H-purine;[(2R,4S,5S)-5-(2,6-dichloropurin-9-yl)-2,4-diethyl-4-methyloxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate

[(2R,4S)-5-benzoyloxy-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate;2,6-dichloro-7H-purine;[(2R,4S,5S)-5-(2,6-dichloropurin-9-yl)-2,4-diethyl-4-methyloxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate (PubChem CID 162048994) has the molecular formula C82H80Cl6N12O13 and a molecular weight of 1654.33 g/mol. Its IUPAC name is [(2R,4S)-5-benzoyloxy-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate;2,6-dichloro-7H-purine;[(2R,4S,5S)-5-(2,6-dichloropurin-9-yl)-2,4-diethyl-4-methyloxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S)-5-benzoyloxy-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate;2,6-dichloro-7H-purine;[(2R,4S,5S)-5-(2,6-dichloropurin-9-yl)-2,4-diethyl-4-methyloxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate
PubChem CID162048994
Molecular FormulaC82H80Cl6N12O13
Molecular Weight1654.33 g/mol
Exact Mass1650.41
IUPAC Name[(2R,4S)-5-benzoyloxy-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate;2,6-dichloro-7H-purine;[(2R,4S,5S)-5-(2,6-dichloropurin-9-yl)-2,4-diethyl-4-methyloxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate
SMILESCC[C@H]1OC(OC(=O)c2ccccc2)[C@@](C)(COCc2ccccc2)C1OC(=O)c1ccccc1.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@](C)(COCc2ccccc2)C1OC(=O)c1ccccc1.CC[C@H]1O[C@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@](C)(CC)C1OC(=O)c1ccccc1.Clc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C29H30O6.C27H26Cl2N4O4.C21H22Cl2N4O3.C5H2Cl2N4/c1-3-24-25(34-26(30)22-15-9-5-10-16-22)29(2,20-32-19-21-13-7-4-8-14-21)28(33-24)35-27(31)23-17-11-6-12-18-23;1-3-19-21(37-24(34)18-12-8-5-9-13-18)27(2,15-35-14-17-10-6-4-7-11-17)25(36-19)33-16-30-20-22(28)31-26(29)32-23(20)33;1-4-13-15(30-18(28)12-9-7-6-8-10-12)21(3,5-2)19(29-13)27-11-24-14-16(22)25-20(23)26-17(14)27;6-3-2-4(9-1-8-2)11-5(7)10-3/h4-18,24-25,28H,3,19-20H2,1-2H3;4-13,16,19,21,25H,3,14-15H2,1-2H3;6-11,13,15,19H,4-5H2,1-3H3;1H,(H,8,9,10,11)/t24-,25?,28?,29+;19-,21?,25-,27+;13-,15?,19+,21+;/m111./s1
InChIKeyYYHJPIZTRKZBJU-BLIIQONXSA-N
XLogP18.06
TPSA293.01 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001654.33
LogP ≤ 518.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(2R,4S)-5-benzoyloxy-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate;2,6-dichloro-7H-purine;[(2R,4S,5S)-5-(2,6-dichloropurin-9-yl)-2,4-diethyl-4-methyloxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-2-benzoyloxy-4-fluoro-4-methyloxolan-3-yl] benzoate
CID 89433151
Benzoic acid 4-acetoxy-3-benzyloxy-2-benzyloxy-methyl-5-(6-chloro-purin-9-yl)-tetrahydro-furan-3-ylmethyl ester
CID 129824908
[(2R,4S,5R)-5-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-2-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3S,5R)-2-[2-amino-6-(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 123602348
[(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-ethyloxolane-3,4-diol;[(2S,3R,5R)-3,4-dibenzoyloxy-5-methyloxolan-2-yl]methyl benzoate
CID 123834508
2-(2-Amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-ol;[2-(2-amino-6-chloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate
CID 123883714
(2-Benzoyloxy-4,5-diethyl-4-methyloxolan-3-yl) benzoate;[2-(2,6-dichloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate
CID 123960195
[(2R,3S,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-3-benzoyloxy-4-(benzoyloxymethyl)-4-methyloxolan-2-yl]methyl benzoate
CID 134349072
(2R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)-4-methyl-4-(phenylmethoxymethyl)oxolan-3-ol;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate
CID 157114740
[(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;[(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate;(2R,3R,4R,5R)-2-[2-amino-6-(2-phenylethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;2-phenylethanamine
CID 157162290
[(2S,3R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate;[(2S,3S,5S)-5-(6-aminopurin-9-yl)-3-benzoyloxy-4-methyloxolan-2-yl]methyl benzoate;(2S,4S,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 157429924
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-(methoxymethyl)oxolan-3-yl] benzoate;[(2R,3R,4R,5R)-4-benzoyloxy-5-[2-cyano-6-(2-phenylethylamino)purin-9-yl]-2-(methoxymethyl)oxolan-3-yl] benzoate;6-(2-phenylethylamino)-7H-purine-2-carbonitrile
CID 157677045
bis([(3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl] benzoate);N-[9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide;N-(7H-purin-6-yl)benzamide
CID 157796256

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-5-benzoyloxy-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate;2,6-dichloro-7H-purine;[(2R,4S,5S)-5-(2,6-dichloropurin-9-yl)-2,4-diethyl-4-methyloxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,4S)-5-benzoyloxy-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate;2,6-dichloro-7H-purine;[(2R,4S,5S)-5-(2,6-dichloropurin-9-yl)-2,4-diethyl-4-methyloxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate (CID 162048994) is [(2R,4S)-5-benzoyloxy-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate;2,6-dichloro-7H-purine;[(2R,4S,5S)-5-(2,6-dichloropurin-9-yl)-2,4-diethyl-4-methyloxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,4S)-5-benzoyloxy-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate;2,6-dichloro-7H-purine;[(2R,4S,5S)-5-(2,6-dichloropurin-9-yl)-2,4-diethyl-4-methyloxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,4S)-5-benzoyloxy-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate;2,6-dichloro-7H-purine;[(2R,4S,5S)-5-(2,6-dichloropurin-9-yl)-2,4-diethyl-4-methyloxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate is CC[C@H]1OC(OC(=O)c2ccccc2)[C@@](C)(COCc2ccccc2)C1OC(=O)c1ccccc1.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@](C)(COCc2ccccc2)C1OC(=O)c1ccccc1.CC[C@H]1O[C@H](n2cnc3c(Cl)nc(Cl)nc32)[C@@](C)(CC)C1OC(=O)c1ccccc1.Clc1nc(Cl)c2[nH]cnc2n1.
What is the InChIKey of [(2R,4S)-5-benzoyloxy-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate;2,6-dichloro-7H-purine;[(2R,4S,5S)-5-(2,6-dichloropurin-9-yl)-2,4-diethyl-4-methyloxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate?
The InChIKey is YYHJPIZTRKZBJU-BLIIQONXSA-N. The full InChI is InChI=1S/C29H30O6.C27H26Cl2N4O4.C21H22Cl2N4O3.C5H2Cl2N4/c1-3-24-25(34-26(30)22-15-9-5-10-16-22)29(2,20-32-19-21-13-7-4-8-14-21)28(33-24)35-27(31)23-17-11-6-12-18-23;1-3-19-21(37-24(34)18-12-8-5-9-13-18)27(2,15-35-14-17-10-6-4-7-11-17)25(36-19)33-16-30-20-22(28)31-26(29)32-23(20)33;1-4-13-15(30-18(28)12-9-7-6-8-10-12)21(3,5-2)19(29-13)27-11-24-14-16(22)25-20(23)26-17(14)27;6-3-2-4(9-1-8-2)11-5(7)10-3/h4-18,24-25,28H,3,19-20H2,1-2H3;4-13,16,19,21,25H,3,14-15H2,1-2H3;6-11,13,15,19H,4-5H2,1-3H3;1H,(H,8,9,10,11)/t24-,25?,28?,29+;19-,21?,25-,27+;13-,15?,19+,21+;/m111./s1.
What are the key properties of [(2R,4S)-5-benzoyloxy-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate;2,6-dichloro-7H-purine;[(2R,4S,5S)-5-(2,6-dichloropurin-9-yl)-2,4-diethyl-4-methyloxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate?
[(2R,4S)-5-benzoyloxy-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate;2,6-dichloro-7H-purine;[(2R,4S,5S)-5-(2,6-dichloropurin-9-yl)-2,4-diethyl-4-methyloxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate has a molecular weight of 1654.33 g/mol, XLogP of 18.06, 22 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-5-benzoyloxy-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate;2,6-dichloro-7H-purine;[(2R,4S,5S)-5-(2,6-dichloropurin-9-yl)-2,4-diethyl-4-methyloxolan-3-yl] benzoate;[(2R,4S,5R)-5-(2,6-dichloropurin-9-yl)-2-ethyl-4-methyl-4-(phenylmethoxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 162048994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).