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

C26H22Cl2N4O4S — CID 15404040

IUPAC[(2R,3S,5S)-5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2S[C@H](n3cnc4c(Cl)nc(Cl)nc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H22Cl2N4O4S/c1-14-3-7-16(8-4-14)24(33)35-12-19-18(36-25(34)17-9-5-15(2)6-10-17)11-20(37-19)32-13-29-21-22(27)30-26(28)31-23(21)32/h3-10,13,18-20H,11-12H2,1-2H3/t18-,19+,20-/m0/s1
InChIKeyWZXYNYKSXROEGJ-ZCNNSNEGSA-N
MW557.46 g/mol
LogP5.84
Rot. Bonds6

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

[(2R,3S,5S)-5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate (PubChem CID 15404040) has the molecular formula C26H22Cl2N4O4S and a molecular weight of 557.46 g/mol. Its IUPAC name is [(2R,3S,5S)-5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5S)-5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
PubChem CID15404040
Molecular FormulaC26H22Cl2N4O4S
Molecular Weight557.46 g/mol
Exact Mass556.07
IUPAC Name[(2R,3S,5S)-5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@H]2S[C@H](n3cnc4c(Cl)nc(Cl)nc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H22Cl2N4O4S/c1-14-3-7-16(8-4-14)24(33)35-12-19-18(36-25(34)17-9-5-15(2)6-10-17)11-20(37-19)32-13-29-21-22(27)30-26(28)31-23(21)32/h3-10,13,18-20H,11-12H2,1-2H3/t18-,19+,20-/m0/s1
InChIKeyWZXYNYKSXROEGJ-ZCNNSNEGSA-N
XLogP5.84
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.46
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3S,5S)-5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate (CID 15404040) is [(2R,3S,5S)-5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3S,5S)-5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3S,5S)-5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@H]2S[C@H](n3cnc4c(Cl)nc(Cl)nc43)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S,5S)-5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is WZXYNYKSXROEGJ-ZCNNSNEGSA-N. The full InChI is InChI=1S/C26H22Cl2N4O4S/c1-14-3-7-16(8-4-14)24(33)35-12-19-18(36-25(34)17-9-5-15(2)6-10-17)11-20(37-19)32-13-29-21-22(27)30-26(28)31-23(21)32/h3-10,13,18-20H,11-12H2,1-2H3/t18-,19+,20-/m0/s1.
What are the key properties of [(2R,3S,5S)-5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate?
[(2R,3S,5S)-5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 557.46 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-5-(2,6-dichloropurin-9-yl)-3-(4-methylbenzoyl)oxythiolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 15404040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).