[2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate

C44H79N5O5S — CID 67883790

IUPAC[2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OCn1cnc2c(SC)nc(N(C)C)nc21
InChIInChI=1S/C44H79N5O5S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(50)52-34-38(54-37-49-36-45-41-42(49)46-44(48(3)4)47-43(41)55-5)35-53-40(51)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36,38H,6-35,37H2,1-5H3
InChIKeyLZMYWLTYFUFSKF-UHFFFAOYSA-N
MW790.21 g/mol
LogP12.01
Rot. Bonds37

About [2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate

[2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 67883790) has the molecular formula C44H79N5O5S and a molecular weight of 790.21 g/mol. Its IUPAC name is [2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate
PubChem CID67883790
Molecular FormulaC44H79N5O5S
Molecular Weight790.21 g/mol
Exact Mass789.58
IUPAC Name[2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OCn1cnc2c(SC)nc(N(C)C)nc21
InChIInChI=1S/C44H79N5O5S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(50)52-34-38(54-37-49-36-45-41-42(49)46-44(48(3)4)47-43(41)55-5)35-53-40(51)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36,38H,6-35,37H2,1-5H3
InChIKeyLZMYWLTYFUFSKF-UHFFFAOYSA-N
XLogP12.01
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.21
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate (CID 67883790) is [2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OCn1cnc2c(SC)nc(N(C)C)nc21.
What is the InChIKey of [2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is LZMYWLTYFUFSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H79N5O5S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(50)52-34-38(54-37-49-36-45-41-42(49)46-44(48(3)4)47-43(41)55-5)35-53-40(51)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36,38H,6-35,37H2,1-5H3.
What are the key properties of [2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate?
[2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 790.21 g/mol, XLogP of 12.01, 37 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(dimethylamino)-6-methylsulfanylpurin-9-yl]methoxy]-3-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 67883790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).