[5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C26H22Cl2N4O5 — CID 15611433

IUPAC[5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2OC(n3cnc4c(Cl)nc(Cl)nc43)CC2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H22Cl2N4O5/c1-14-3-7-16(8-4-14)24(33)35-12-19-18(37-25(34)17-9-5-15(2)6-10-17)11-20(36-19)32-13-29-21-22(27)30-26(28)31-23(21)32/h3-10,13,18-20H,11-12H2,1-2H3
InChIKeyGITNWEFFGFSPFZ-UHFFFAOYSA-N
MW541.39 g/mol
LogP5.12
Rot. Bonds6

About [5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 15611433) has the molecular formula C26H22Cl2N4O5 and a molecular weight of 541.39 g/mol. Its IUPAC name is [5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID15611433
Molecular FormulaC26H22Cl2N4O5
Molecular Weight541.39 g/mol
Exact Mass540.10
IUPAC Name[5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC2OC(n3cnc4c(Cl)nc(Cl)nc43)CC2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H22Cl2N4O5/c1-14-3-7-16(8-4-14)24(33)35-12-19-18(37-25(34)17-9-5-15(2)6-10-17)11-20(36-19)32-13-29-21-22(27)30-26(28)31-23(21)32/h3-10,13,18-20H,11-12H2,1-2H3
InChIKeyGITNWEFFGFSPFZ-UHFFFAOYSA-N
XLogP5.12
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.39
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 15611433) is [5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OCC2OC(n3cnc4c(Cl)nc(Cl)nc43)CC2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is GITNWEFFGFSPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O5/c1-14-3-7-16(8-4-14)24(33)35-12-19-18(37-25(34)17-9-5-15(2)6-10-17)11-20(36-19)32-13-29-21-22(27)30-26(28)31-23(21)32/h3-10,13,18-20H,11-12H2,1-2H3.
What are the key properties of [5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 541.39 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 15611433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).