(2-benzoyloxy-4,5-diethyl-4-methyloxolan-3-yl) benzoate;[2-(2,6-dichloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate

C44H48Cl2N4O8 — CID 123960195

IUPAC(2-benzoyloxy-4,5-diethyl-4-methyloxolan-3-yl) benzoate;[2-(2,6-dichloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate
SMILESCCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1(C)CC.CCC1OC(n2cnc3c(Cl)nc(Cl)nc32)C(OC(=O)c2ccccc2)C1(C)CC
InChIInChI=1S/C23H26O5.C21H22Cl2N4O3/c1-4-18-23(3,5-2)19(27-20(24)16-12-8-6-9-13-16)22(26-18)28-21(25)17-14-10-7-11-15-17;1-4-13-21(3,5-2)15(30-19(28)12-9-7-6-8-10-12)18(29-13)27-11-24-14-16(22)25-20(23)26-17(14)27/h6-15,18-19,22H,4-5H2,1-3H3;6-11,13,15,18H,4-5H2,1-3H3
InChIKeyGGEXXQXHAAWNEP-UHFFFAOYSA-N
MW831.79 g/mol
LogP9.70
Rot. Bonds11

About (2-benzoyloxy-4,5-diethyl-4-methyloxolan-3-yl) benzoate;[2-(2,6-dichloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate

(2-benzoyloxy-4,5-diethyl-4-methyloxolan-3-yl) benzoate;[2-(2,6-dichloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate (PubChem CID 123960195) has the molecular formula C44H48Cl2N4O8 and a molecular weight of 831.79 g/mol. Its IUPAC name is (2-benzoyloxy-4,5-diethyl-4-methyloxolan-3-yl) benzoate;[2-(2,6-dichloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-4,5-diethyl-4-methyloxolan-3-yl) benzoate;[2-(2,6-dichloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate
PubChem CID123960195
Molecular FormulaC44H48Cl2N4O8
Molecular Weight831.79 g/mol
Exact Mass830.28
IUPAC Name(2-benzoyloxy-4,5-diethyl-4-methyloxolan-3-yl) benzoate;[2-(2,6-dichloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate
SMILESCCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1(C)CC.CCC1OC(n2cnc3c(Cl)nc(Cl)nc32)C(OC(=O)c2ccccc2)C1(C)CC
InChIInChI=1S/C23H26O5.C21H22Cl2N4O3/c1-4-18-23(3,5-2)19(27-20(24)16-12-8-6-9-13-16)22(26-18)28-21(25)17-14-10-7-11-15-17;1-4-13-21(3,5-2)15(30-19(28)12-9-7-6-8-10-12)18(29-13)27-11-24-14-16(22)25-20(23)26-17(14)27/h6-15,18-19,22H,4-5H2,1-3H3;6-11,13,15,18H,4-5H2,1-3H3
InChIKeyGGEXXQXHAAWNEP-UHFFFAOYSA-N
XLogP9.70
TPSA140.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.79
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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)-3,4-bis[(4-chlorobenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-chlorobenzoate
CID 15115670
[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl benzoate
CID 23661673
[(2R,3R,4R,5R)-5-[6-amino-2-(hydroxyamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 57392789
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[6-chloro-2-(hydroxyamino)purin-9-yl]-4-methyloxolan-2-yl]methyl benzoate
CID 57398067
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 90668603
[(2R,3S,4R,5R)-5-(6-chloropurin-9-yl)-4-hydroxy-2-(trityloxymethyl)oxolan-3-yl] benzoate
CID 401669
[(2R,3S,4R,5S)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate
CID 49864782
[(2R,3S,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate
CID 49864783
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate
CID 49864927
[(2R,3R,4R,5S)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methyl benzoate
CID 49865145
2,6-Dichlor-9-[2-deoxy-3,5-bis-O-(4-methylbenzoy)-beta-D-erythro-pentafuranosyl]-9H-purin
CID 15611433

Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-4,5-diethyl-4-methyloxolan-3-yl) benzoate;[2-(2,6-dichloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate?
The IUPAC name of (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) is (2-benzoyloxy-4,5-diethyl-4-methyloxolan-3-yl) benzoate;[2-(2,6-dichloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate.
What is the SMILES notation for (2-benzoyloxy-4,5-diethyl-4-methyloxolan-3-yl) benzoate;[2-(2,6-dichloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate?
The canonical SMILES for (2-benzoyloxy-4,5-diethyl-4-methyloxolan-3-yl) benzoate;[2-(2,6-dichloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate is CCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1(C)CC.CCC1OC(n2cnc3c(Cl)nc(Cl)nc32)C(OC(=O)c2ccccc2)C1(C)CC.
What is the InChIKey of (2-benzoyloxy-4,5-diethyl-4-methyloxolan-3-yl) benzoate;[2-(2,6-dichloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate?
The InChIKey is GGEXXQXHAAWNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5.C21H22Cl2N4O3/c1-4-18-23(3,5-2)19(27-20(24)16-12-8-6-9-13-16)22(26-18)28-21(25)17-14-10-7-11-15-17;1-4-13-21(3,5-2)15(30-19(28)12-9-7-6-8-10-12)18(29-13)27-11-24-14-16(22)25-20(23)26-17(14)27/h6-15,18-19,22H,4-5H2,1-3H3;6-11,13,15,18H,4-5H2,1-3H3.
What are the key properties of (2-benzoyloxy-4,5-diethyl-4-methyloxolan-3-yl) benzoate;[2-(2,6-dichloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate?
(2-benzoyloxy-4,5-diethyl-4-methyloxolan-3-yl) benzoate;[2-(2,6-dichloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate has a molecular weight of 831.79 g/mol, XLogP of 9.70, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-4,5-diethyl-4-methyloxolan-3-yl) benzoate;[2-(2,6-dichloropurin-9-yl)-4,5-diethyl-4-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 123960195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).