8-(2-amino-2-methylpropoxy)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione

C23H29N5O4 — CID 11690713

IUPAC8-(2-amino-2-methylpropoxy)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
SMILESCC(C)=CCn1c(OCC(C)(C)N)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C23H29N5O4/c1-15(2)11-12-27-18-19(25-21(27)32-14-23(3,4)24)26(5)22(31)28(20(18)30)13-17(29)16-9-7-6-8-10-16/h6-11H,12-14,24H2,1-5H3
InChIKeyLPTQTWNSEKEVMN-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.86
Rot. Bonds8

About 8-(2-amino-2-methylpropoxy)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione

8-(2-amino-2-methylpropoxy)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione (PubChem CID 11690713) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 8-(2-amino-2-methylpropoxy)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-amino-2-methylpropoxy)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
PubChem CID11690713
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name8-(2-amino-2-methylpropoxy)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
SMILESCC(C)=CCn1c(OCC(C)(C)N)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIInChI=1S/C23H29N5O4/c1-15(2)11-12-27-18-19(25-21(27)32-14-23(3,4)24)26(5)22(31)28(20(18)30)13-17(29)16-9-7-6-8-10-16/h6-11H,12-14,24H2,1-5H3
InChIKeyLPTQTWNSEKEVMN-UHFFFAOYSA-N
XLogP1.86
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-amino-2-methylpropoxy)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The IUPAC name of 8-(2-amino-2-methylpropoxy)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione (CID 11690713) is 8-(2-amino-2-methylpropoxy)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione.
What is the SMILES notation for 8-(2-amino-2-methylpropoxy)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The canonical SMILES for 8-(2-amino-2-methylpropoxy)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione is CC(C)=CCn1c(OCC(C)(C)N)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C.
What is the InChIKey of 8-(2-amino-2-methylpropoxy)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
The InChIKey is LPTQTWNSEKEVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-15(2)11-12-27-18-19(25-21(27)32-14-23(3,4)24)26(5)22(31)28(20(18)30)13-17(29)16-9-7-6-8-10-16/h6-11H,12-14,24H2,1-5H3.
What are the key properties of 8-(2-amino-2-methylpropoxy)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione?
8-(2-amino-2-methylpropoxy)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione has a molecular weight of 439.52 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-amino-2-methylpropoxy)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione is sourced from PubChem (CID 11690713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).