7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione

C22H38N4O3 — CID 67820115

IUPAC7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCCCCCCCCCCCCCO)n(C)c1=O
InChIInChI=1S/C22H38N4O3/c1-24-20-19(21(28)25(2)22(24)29)26(18-23-20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-27/h18,27H,3-17H2,1-2H3
InChIKeyPCMBZPXZMNBFRE-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.50
Rot. Bonds15

About 7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione

7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 67820115) has the molecular formula C22H38N4O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
PubChem CID67820115
Molecular FormulaC22H38N4O3
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Name7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCCCCCCCCCCCCCCO)n(C)c1=O
InChIInChI=1S/C22H38N4O3/c1-24-20-19(21(28)25(2)22(24)29)26(18-23-20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-27/h18,27H,3-17H2,1-2H3
InChIKeyPCMBZPXZMNBFRE-UHFFFAOYSA-N
XLogP3.50
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-diethyl-7-(10-hydroxydecyl)purine-2,6-dione
CID 67820183
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
1,3-dimethyl-7-[5-(4-methylpyrazol-1-yl)pentyl]purine-2,6-dione
CID 56826239
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-[10-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-dimethylazaniumyl]decyl]-dimethylazanium
CID 24833043
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-[2-[3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]propoxy]ethyl]-1,3-dimethylpurine-2,6-dione
CID 121334074
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
ethane-1,2-diol;1,3,7-trimethylpurine-2,6-dione
CID 122445304
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958

Frequently Asked Questions

What is the IUPAC name of 7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione (CID 67820115) is 7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCCCCCCCCCCCCCCO)n(C)c1=O.
What is the InChIKey of 7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is PCMBZPXZMNBFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3/c1-24-20-19(21(28)25(2)22(24)29)26(18-23-20)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-27/h18,27H,3-17H2,1-2H3.
What are the key properties of 7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione?
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 406.57 g/mol, XLogP of 3.50, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 67820115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).