1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol

C30H30N4O5S — CID 67883438

IUPAC1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol
SMILESCOc1ccc(C(OC(O)C(CO)OCn2cnc3c(SC)ncnc32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H30N4O5S/c1-37-24-15-13-23(14-16-24)30(21-9-5-3-6-10-21,22-11-7-4-8-12-22)39-29(36)25(17-35)38-20-34-19-33-26-27(34)31-18-32-28(26)40-2/h3-16,18-19,25,29,35-36H,17,20H2,1-2H3
InChIKeyKTKJGIZXXLWQLE-UHFFFAOYSA-N
MW558.66 g/mol
LogP4.22
Rot. Bonds12

About 1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol

1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol (PubChem CID 67883438) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol
PubChem CID67883438
Molecular FormulaC30H30N4O5S
Molecular Weight558.66 g/mol
Exact Mass558.19
IUPAC Name1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol
SMILESCOc1ccc(C(OC(O)C(CO)OCn2cnc3c(SC)ncnc32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H30N4O5S/c1-37-24-15-13-23(14-16-24)30(21-9-5-3-6-10-21,22-11-7-4-8-12-22)39-29(36)25(17-35)38-20-34-19-33-26-27(34)31-18-32-28(26)40-2/h3-16,18-19,25,29,35-36H,17,20H2,1-2H3
InChIKeyKTKJGIZXXLWQLE-UHFFFAOYSA-N
XLogP4.22
TPSA111.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol?
The IUPAC name of 1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol (CID 67883438) is 1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol.
What is the SMILES notation for 1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol?
The canonical SMILES for 1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol is COc1ccc(C(OC(O)C(CO)OCn2cnc3c(SC)ncnc32)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol?
The InChIKey is KTKJGIZXXLWQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5S/c1-37-24-15-13-23(14-16-24)30(21-9-5-3-6-10-21,22-11-7-4-8-12-22)39-29(36)25(17-35)38-20-34-19-33-26-27(34)31-18-32-28(26)40-2/h3-16,18-19,25,29,35-36H,17,20H2,1-2H3.
What are the key properties of 1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol?
1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol has a molecular weight of 558.66 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)-diphenylmethoxy]-2-[(6-methylsulfanylpurin-9-yl)methoxy]propane-1,3-diol is sourced from PubChem (CID 67883438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).