7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione

C19H33N4O5P — CID 22446280

IUPAC7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione
SMILESCCOP(=O)(CCCCn1cnc2c1c(=O)n(CCC(C)C)c(=O)n2C)OCC
InChIInChI=1S/C19H33N4O5P/c1-6-27-29(26,28-7-2)13-9-8-11-22-14-20-17-16(22)18(24)23(12-10-15(3)4)19(25)21(17)5/h14-15H,6-13H2,1-5H3
InChIKeyBZKKQJJGVHUXQP-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.99
Rot. Bonds12

About 7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione

7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione (PubChem CID 22446280) has the molecular formula C19H33N4O5P and a molecular weight of 428.47 g/mol. Its IUPAC name is 7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione
PubChem CID22446280
Molecular FormulaC19H33N4O5P
Molecular Weight428.47 g/mol
Exact Mass428.22
IUPAC Name7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione
SMILESCCOP(=O)(CCCCn1cnc2c1c(=O)n(CCC(C)C)c(=O)n2C)OCC
InChIInChI=1S/C19H33N4O5P/c1-6-27-29(26,28-7-2)13-9-8-11-22-14-20-17-16(22)18(24)23(12-10-15(3)4)19(25)21(17)5/h14-15H,6-13H2,1-5H3
InChIKeyBZKKQJJGVHUXQP-UHFFFAOYSA-N
XLogP2.99
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[bis(1-phenylpropan-2-yloxy)phosphoryl]butyl]-7-(ethoxymethyl)-3-methylpurine-2,6-dione
CID 19689141
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 130301277
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
1-butyl-7-(ethoxymethyl)-3-methylpurine-2,6-dione;7-(ethoxymethyl)-1-hexyl-3-methylpurine-2,6-dione;7-(ethoxymethyl)-1-(5-hydroxy-5-methylhexyl)-3-methylpurine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-(5-methylhexyl)purine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-pentylpurine-2,6-dione;7-(ethoxymethyl)-3-methyl-1-propylpurine-2,6-dione
CID 160957561
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione;iodomethane
CID 3040789
3-(4-fluorophenyl)-1-(3-methylbutyl)-7-propylpurine-2,6-dione
CID 46047246
1-ethyl-3-methyl-7-propylpurine-2,6-dione;N-propan-2-ylpropan-2-amine
CID 70591246
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110

Frequently Asked Questions

What is the IUPAC name of 7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione (CID 22446280) is 7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione is CCOP(=O)(CCCCn1cnc2c1c(=O)n(CCC(C)C)c(=O)n2C)OCC.
What is the InChIKey of 7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione?
The InChIKey is BZKKQJJGVHUXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N4O5P/c1-6-27-29(26,28-7-2)13-9-8-11-22-14-20-17-16(22)18(24)23(12-10-15(3)4)19(25)21(17)5/h14-15H,6-13H2,1-5H3.
What are the key properties of 7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione?
7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione has a molecular weight of 428.47 g/mol, XLogP of 2.99, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-diethoxyphosphorylbutyl)-3-methyl-1-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 22446280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).