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

C32H23Cl3N4O8 — CID 15115670

IUPAC[(2R,3R,4S,5R)-3,4-bis[(4-chlorobenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-chlorobenzoate
SMILESCOc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(Cl)cc2)[C@@H](OC(=O)c2ccc(Cl)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C32H23Cl3N4O8/c1-43-28-24-27(36-15-37-28)39(16-38-24)29-26(47-32(42)19-6-12-22(35)13-7-19)25(46-31(41)18-4-10-21(34)11-5-18)23(45-29)14-44-30(40)17-2-8-20(33)9-3-17/h2-13,15-16,23,25-26,29H,14H2,1H3/t23-,25-,26+,29-/m1/s1
InChIKeyUURJQJNBCUOXJZ-JAVQUFKRSA-N
MW697.92 g/mol
LogP6.00
Rot. Bonds9

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

[(2R,3R,4S,5R)-3,4-bis[(4-chlorobenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-chlorobenzoate (PubChem CID 15115670) has the molecular formula C32H23Cl3N4O8 and a molecular weight of 697.92 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-bis[(4-chlorobenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4-bis[(4-chlorobenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-chlorobenzoate
PubChem CID15115670
Molecular FormulaC32H23Cl3N4O8
Molecular Weight697.92 g/mol
Exact Mass696.06
IUPAC Name[(2R,3R,4S,5R)-3,4-bis[(4-chlorobenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-chlorobenzoate
SMILESCOc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(Cl)cc2)[C@@H](OC(=O)c2ccc(Cl)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C32H23Cl3N4O8/c1-43-28-24-27(36-15-37-28)39(16-38-24)29-26(47-32(42)19-6-12-22(35)13-7-19)25(46-31(41)18-4-10-21(34)11-5-18)23(45-29)14-44-30(40)17-2-8-20(33)9-3-17/h2-13,15-16,23,25-26,29H,14H2,1H3/t23-,25-,26+,29-/m1/s1
InChIKeyUURJQJNBCUOXJZ-JAVQUFKRSA-N
XLogP6.00
TPSA140.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.92
LogP ≤ 56.00
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-methoxybenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate
CID 15115668
[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 15115669
[(2R,3R,4S,5R)-5-(6-methoxypurin-9-yl)-3,4-bis[(2-phenylacetyl)oxy]oxolan-2-yl]methyl 2-phenylacetate
CID 15115674
[(2R,3R,4S,5R)-2-(hydroxymethyl)-4-(4-methoxybenzoyl)oxy-5-(6-methoxypurin-9-yl)oxolan-3-yl] 4-methoxybenzoate
CID 15115686
[(2R,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)-4-(4-methylbenzoyl)oxyoxolan-3-yl] 4-methylbenzoate
CID 15115687
[(2R,3R,4S,5R)-4-benzoyloxy-3-hydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115694
[(2R,3R,4S,5R)-3-hydroxy-4-(4-methoxybenzoyl)oxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-methoxybenzoate
CID 15115695
[(2R,3S,4S,5R)-4-hydroxy-5-(6-methoxypurin-9-yl)-3-(2-phenylacetyl)oxyoxolan-2-yl]methyl 2-phenylacetate
CID 15115706
[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl benzoate
CID 23661673
[(2R,3S,5R)-5-(6-chloropurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl 4-methoxybenzoate
CID 44436092
(3R,4S,5R)-2-[2-amino-6-[(4-chlorophenyl)methoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876665

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-bis[(4-chlorobenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(2R,3R,4S,5R)-3,4-bis[(4-chlorobenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-chlorobenzoate (CID 15115670) is [(2R,3R,4S,5R)-3,4-bis[(4-chlorobenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4-bis[(4-chlorobenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4-bis[(4-chlorobenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-chlorobenzoate is COc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(Cl)cc2)[C@@H](OC(=O)c2ccc(Cl)cc2)[C@@H]1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,3R,4S,5R)-3,4-bis[(4-chlorobenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-chlorobenzoate?
The InChIKey is UURJQJNBCUOXJZ-JAVQUFKRSA-N. The full InChI is InChI=1S/C32H23Cl3N4O8/c1-43-28-24-27(36-15-37-28)39(16-38-24)29-26(47-32(42)19-6-12-22(35)13-7-19)25(46-31(41)18-4-10-21(34)11-5-18)23(45-29)14-44-30(40)17-2-8-20(33)9-3-17/h2-13,15-16,23,25-26,29H,14H2,1H3/t23-,25-,26+,29-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4-bis[(4-chlorobenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-chlorobenzoate?
[(2R,3R,4S,5R)-3,4-bis[(4-chlorobenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-chlorobenzoate has a molecular weight of 697.92 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4-bis[(4-chlorobenzoyl)oxy]-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 15115670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).