1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione

C24H43N5O3 — CID 67813469

IUPAC1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione
SMILESCCCCCCNC(CCCCCCCCC(C)O)n1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C24H43N5O3/c1-5-6-7-14-17-25-20(16-13-11-9-8-10-12-15-19(2)30)29-23(31)21-22(26-18-27(21)3)28(4)24(29)32/h18-20,25,30H,5-17H2,1-4H3
InChIKeyXQDCCRBYVVDRCE-UHFFFAOYSA-N
MW449.64 g/mol
LogP3.60
Rot. Bonds16

About 1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione

1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 67813469) has the molecular formula C24H43N5O3 and a molecular weight of 449.64 g/mol. Its IUPAC name is 1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione
PubChem CID67813469
Molecular FormulaC24H43N5O3
Molecular Weight449.64 g/mol
Exact Mass449.34
IUPAC Name1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione
SMILESCCCCCCNC(CCCCCCCCC(C)O)n1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C24H43N5O3/c1-5-6-7-14-17-25-20(16-13-11-9-8-10-12-15-19(2)30)29-23(31)21-22(26-18-27(21)3)28(4)24(29)32/h18-20,25,30H,5-17H2,1-4H3
InChIKeyXQDCCRBYVVDRCE-UHFFFAOYSA-N
XLogP3.60
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione (CID 67813469) is 1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione is CCCCCCNC(CCCCCCCCC(C)O)n1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is XQDCCRBYVVDRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O3/c1-5-6-7-14-17-25-20(16-13-11-9-8-10-12-15-19(2)30)29-23(31)21-22(26-18-27(21)3)28(4)24(29)32/h18-20,25,30H,5-17H2,1-4H3.
What are the key properties of 1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione?
1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 449.64 g/mol, XLogP of 3.60, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(hexylamino)-10-hydroxyundecyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 67813469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).