[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate

C31H22Cl2N4O7 — CID 73063998

IUPAC[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2cnc3c(Cl)nc(Cl)nc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H22Cl2N4O7/c32-25-22-26(36-31(33)35-25)37(17-34-22)27-24(44-30(40)20-14-8-3-9-15-20)23(43-29(39)19-12-6-2-7-13-19)21(42-27)16-41-28(38)18-10-4-1-5-11-18/h1-15,17,21,23-24,27H,16H2
InChIKeyZPGKWLKJXHFRJL-UHFFFAOYSA-N
MW633.44 g/mol
LogP5.34
Rot. Bonds8

About [3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate

[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate (PubChem CID 73063998) has the molecular formula C31H22Cl2N4O7 and a molecular weight of 633.44 g/mol. Its IUPAC name is [3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
PubChem CID73063998
Molecular FormulaC31H22Cl2N4O7
Molecular Weight633.44 g/mol
Exact Mass632.09
IUPAC Name[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(n2cnc3c(Cl)nc(Cl)nc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C31H22Cl2N4O7/c32-25-22-26(36-31(33)35-25)37(17-34-22)27-24(44-30(40)20-14-8-3-9-15-20)23(43-29(39)19-12-6-2-7-13-19)21(42-27)16-41-28(38)18-10-4-1-5-11-18/h1-15,17,21,23-24,27H,16H2
InChIKeyZPGKWLKJXHFRJL-UHFFFAOYSA-N
XLogP5.34
TPSA131.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.44
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate (CID 73063998) is [3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate is O=C(OCC1OC(n2cnc3c(Cl)nc(Cl)nc32)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is ZPGKWLKJXHFRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2N4O7/c32-25-22-26(36-31(33)35-25)37(17-34-22)27-24(44-30(40)20-14-8-3-9-15-20)23(43-29(39)19-12-6-2-7-13-19)21(42-27)16-41-28(38)18-10-4-1-5-11-18/h1-15,17,21,23-24,27H,16H2.
What are the key properties of [3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate?
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 633.44 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 73063998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).