7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione

C22H35N5O3 — CID 15390920

IUPAC7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(ncn2CCCCC(C)(O)C#CCN(CC)CC)n(C)c1=O
InChIInChI=1S/C22H35N5O3/c1-6-14-27-20(28)18-19(24(5)21(27)29)23-17-26(18)16-10-9-12-22(4,30)13-11-15-25(7-2)8-3/h17,30H,6-10,12,14-16H2,1-5H3
InChIKeyQVGWEVYXNIRJSU-UHFFFAOYSA-N
MW417.55 g/mol
LogP1.57
Rot. Bonds10

About 7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione

7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione (PubChem CID 15390920) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione
PubChem CID15390920
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Name7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(ncn2CCCCC(C)(O)C#CCN(CC)CC)n(C)c1=O
InChIInChI=1S/C22H35N5O3/c1-6-14-27-20(28)18-19(24(5)21(27)29)23-17-26(18)16-10-9-12-22(4,30)13-11-15-25(7-2)8-3/h17,30H,6-10,12,14-16H2,1-5H3
InChIKeyQVGWEVYXNIRJSU-UHFFFAOYSA-N
XLogP1.57
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,7-bis[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methylpurine-2,6-dione
CID 15390921
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
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
1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123
1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione
CID 20601395
7-but-3-enyl-1-methyl-3-propylpurine-2,6-dione
CID 10378028
ethyl 2-ethyl-5-[7-(2-hydroxyethyl)-3-methyl-2,6-dioxopurin-1-yl]pentanoate
CID 130301277
1-(4,4-dideuterio-5,5-dihydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 153085871
1-ethyl-3-methyl-7-propylpurine-2,6-dione;N-propan-2-ylpropan-2-amine
CID 70591246
diethyl 2-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-2-undecylpropanedioate
CID 18975572
2-[7-[3-(diethylamino)propyl]-3-methyl-2,6-dioxopurin-1-yl]ethyl 3,4,5-trimethoxybenzoate;hydrochloride
CID 52993646

Frequently Asked Questions

What is the IUPAC name of 7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione?
The IUPAC name of 7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione (CID 15390920) is 7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione.
What is the SMILES notation for 7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione?
The canonical SMILES for 7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(ncn2CCCCC(C)(O)C#CCN(CC)CC)n(C)c1=O.
What is the InChIKey of 7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione?
The InChIKey is QVGWEVYXNIRJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-6-14-27-20(28)18-19(24(5)21(27)29)23-17-26(18)16-10-9-12-22(4,30)13-11-15-25(7-2)8-3/h17,30H,6-10,12,14-16H2,1-5H3.
What are the key properties of 7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione?
7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione has a molecular weight of 417.55 g/mol, XLogP of 1.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(diethylamino)-5-hydroxy-5-methyloct-6-ynyl]-3-methyl-1-propylpurine-2,6-dione is sourced from PubChem (CID 15390920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).